Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 7zfm.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.
Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "9ac360167633228fd32cc43ea821d3f6",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 81.618,
    "b": 81.618,
    "c": 113.282,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97926],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [66.221,1.711],
    "number_observations": 479564,
    "number_observations_unique": 37153,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0451
      },
      {
        "type": "R(meas)",
        "value": 0.0469
      },
      {
        "type": "R(pim)",
        "value": 0.0127
      },
      {
        "type": "I/SigI",
        "value": 28.45
      },
      {
        "type": "Completeness",
        "value": 95.2
      },
      {
        "type": "Redundancy",
        "value": 12.91
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [66.221,5.011],
      "number_observations": 23061,
      "number_observations_unique": 1857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0236
        },
        {
          "type": "R(meas)",
          "value": 0.0246
        },
        {
          "type": "R(pim)",
          "value": 0.0069
        },
        {
          "type": "I/SigI",
          "value": 85.39
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 12.42
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [5.011,3.937],
      "number_observations": 25395,
      "number_observations_unique": 1859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0246
        },
        {
          "type": "R(meas)",
          "value": 0.0256
        },
        {
          "type": "R(pim)",
          "value": 0.0068
        },
        {
          "type": "I/SigI",
          "value": 87.31
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 13.66
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.937,3.417],
      "number_observations": 24879,
      "number_observations_unique": 1856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0292
        },
        {
          "type": "R(meas)",
          "value": 0.0304
        },
        {
          "type": "R(pim)",
          "value": 0.0081
        },
        {
          "type": "I/SigI",
          "value": 75.36
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 13.40
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.417,3.095],
      "number_observations": 26579,
      "number_observations_unique": 1859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0368
        },
        {
          "type": "R(meas)",
          "value": 0.0382
        },
        {
          "type": "R(pim)",
          "value": 0.0100
        },
        {
          "type": "I/SigI",
          "value": 62.84
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.30
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.095,2.867],
      "number_observations": 26969,
      "number_observations_unique": 1857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0473
        },
        {
          "type": "R(meas)",
          "value": 0.0490
        },
        {
          "type": "R(pim)",
          "value": 0.0127
        },
        {
          "type": "I/SigI",
          "value": 50.66
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.52
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [2.867,2.692],
      "number_observations": 27089,
      "number_observations_unique": 1858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0622
        },
        {
          "type": "R(meas)",
          "value": 0.0645
        },
        {
          "type": "R(pim)",
          "value": 0.0168
        },
        {
          "type": "I/SigI",
          "value": 39.61
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.58
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.692,2.553],
      "number_observations": 26397,
      "number_observations_unique": 1857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0807
        },
        {
          "type": "R(meas)",
          "value": 0.0837
        },
        {
          "type": "R(pim)",
          "value": 0.0220
        },
        {
          "type": "I/SigI",
          "value": 31.41
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.21
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.553,2.439],
      "number_observations": 27722,
      "number_observations_unique": 1856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1009
        },
        {
          "type": "R(meas)",
          "value": 0.1044
        },
        {
          "type": "R(pim)",
          "value": 0.0269
        },
        {
          "type": "I/SigI",
          "value": 25.93
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.94
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.439,2.342],
      "number_observations": 27472,
      "number_observations_unique": 1859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1159
        },
        {
          "type": "R(meas)",
          "value": 0.1200
        },
        {
          "type": "R(pim)",
          "value": 0.0310
        },
        {
          "type": "I/SigI",
          "value": 22.96
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.78
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.342,2.259],
      "number_observations": 27144,
      "number_observations_unique": 1859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1379
        },
        {
          "type": "R(meas)",
          "value": 0.1429
        },
        {
          "type": "R(pim)",
          "value": 0.0372
        },
        {
          "type": "I/SigI",
          "value": 19.60
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.60
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.259,2.187],
      "number_observations": 26178,
      "number_observations_unique": 1854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1899
        },
        {
          "type": "R(meas)",
          "value": 0.1971
        },
        {
          "type": "R(pim)",
          "value": 0.0523
        },
        {
          "type": "I/SigI",
          "value": 15.52
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.12
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.187,2.123],
      "number_observations": 27403,
      "number_observations_unique": 1860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2178
        },
        {
          "type": "R(meas)",
          "value": 0.2256
        },
        {
          "type": "R(pim)",
          "value": 0.0584
        },
        {
          "type": "I/SigI",
          "value": 13.10
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.73
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.123,2.066],
      "number_observations": 27474,
      "number_observations_unique": 1856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2759
        },
        {
          "type": "R(meas)",
          "value": 0.2858
        },
        {
          "type": "R(pim)",
          "value": 0.0741
        },
        {
          "type": "I/SigI",
          "value": 10.98
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.80
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.066,2.015],
      "number_observations": 27603,
      "number_observations_unique": 1860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3495
        },
        {
          "type": "R(meas)",
          "value": 0.3620
        },
        {
          "type": "R(pim)",
          "value": 0.0935
        },
        {
          "type": "I/SigI",
          "value": 8.69
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 14.84
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.015,1.967],
      "number_observations": 24819,
      "number_observations_unique": 1858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4276
        },
        {
          "type": "R(meas)",
          "value": 0.4447
        },
        {
          "type": "R(pim)",
          "value": 0.1209
        },
        {
          "type": "I/SigI",
          "value": 6.34
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 13.36
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [1.967,1.924],
      "number_observations": 22392,
      "number_observations_unique": 1854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5380
        },
        {
          "type": "R(meas)",
          "value": 0.5618
        },
        {
          "type": "R(pim)",
          "value": 0.1600
        },
        {
          "type": "I/SigI",
          "value": 4.66
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.08
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [1.924,1.885],
      "number_observations": 18113,
      "number_observations_unique": 1861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.7506
        },
        {
          "type": "R(meas)",
          "value": 0.7927
        },
        {
          "type": "R(pim)",
          "value": 0.2491
        },
        {
          "type": "I/SigI",
          "value": 2.99
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 9.73
        },
        {
          "type": "CC(1/2)",
          "value": 0.866
        }
      ]
    },
    {
      "resolution_limits": [1.885,1.849],
      "number_observations": 15393,
      "number_observations_unique": 1856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.7831
        },
        {
          "type": "R(meas)",
          "value": 0.8353
        },
        {
          "type": "R(pim)",
          "value": 0.2819
        },
        {
          "type": "I/SigI",
          "value": 2.32
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 8.29
        },
        {
          "type": "CC(1/2)",
          "value": 0.807
        }
      ]
    },
    {
      "resolution_limits": [1.849,1.804],
      "number_observations": 13320,
      "number_observations_unique": 1858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8356
        },
        {
          "type": "R(meas)",
          "value": 0.9015
        },
        {
          "type": "R(pim)",
          "value": 0.3246
        },
        {
          "type": "I/SigI",
          "value": 1.85
        },
        {
          "type": "Completeness",
          "value": 81.9
        },
        {
          "type": "Redundancy",
          "value": 7.17
        },
        {
          "type": "CC(1/2)",
          "value": 0.694
        }
      ]
    },
    {
      "resolution_limits": [1.804,1.711],
      "number_observations": 14162,
      "number_observations_unique": 1859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.0955
        },
        {
          "type": "R(meas)",
          "value": 1.1760
        },
        {
          "type": "R(pim)",
          "value": 0.4144
        },
        {
          "type": "I/SigI",
          "value": 1.47
        },
        {
          "type": "Completeness",
          "value": 54.9
        },
        {
          "type": "Redundancy",
          "value": 7.62
        },
        {
          "type": "CC(1/2)",
          "value": 0.578
        }
      ]
    }
  ]

}
Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	66.221	5.011	1.804
High resolution limit [Å]	1.711	3.937	1.711
R(merge)	0.0451	0.0246	1.0955
R(meas)	0.0469	0.0256	1.1760
R(pim)	0.0127	0.0068	0.4144
CC(1/2)	1.000	1.000	0.578
Completeness [%]	95.2	99.9	54.9
Multiplicity	12.9	13.7	7.6
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
66.221	-	5.011	0.0236	0.0246	0.0069	1.000	99.9	12.4
5.011	-	3.937	0.0246	0.0256	0.0068	1.000	99.9	13.7
3.937	-	3.417	0.0292	0.0304	0.0081	1.000	100.0	13.4
3.417	-	3.095	0.0368	0.0382	0.0100	1.000	100.0	14.3
3.095	-	2.867	0.0473	0.0490	0.0127	1.000	100.0	14.5
2.867	-	2.692	0.0622	0.0645	0.0168	0.999	100.0	14.6
2.692	-	2.553	0.0807	0.0837	0.0220	0.999	100.0	14.2
2.553	-	2.439	0.1009	0.1044	0.0269	0.998	100.0	14.9
2.439	-	2.342	0.1159	0.1200	0.0310	0.998	100.0	14.8
2.342	-	2.259	0.1379	0.1429	0.0372	0.997	100.0	14.6
2.259	-	2.187	0.1899	0.1971	0.0523	0.995	100.0	14.1
2.187	-	2.123	0.2178	0.2256	0.0584	0.994	100.0	14.7
2.123	-	2.066	0.2759	0.2858	0.0741	0.991	100.0	14.8
2.066	-	2.015	0.3495	0.3620	0.0935	0.986	100.0	14.8
2.015	-	1.967	0.4276	0.4447	0.1209	0.973	100.0	13.4
1.967	-	1.924	0.5380	0.5618	0.1600	0.945	100.0	13.1
1.924	-	1.885	0.7506	0.7927	0.2491	0.866	100.0	9.7
1.885	-	1.849	0.7831	0.8353	0.2819	0.807	99.6	8.3
1.849	-	1.804	0.8356	0.9015	0.3246	0.694	81.9	7.2
1.804	-	1.711	1.0955	1.1760	0.4144	0.578	54.9	7.6