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

Data quality metrics extracted from 5zin.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": "3075e46d0a89712dd92d0146a47ecbaa",
  "space_group_name": "P 63",
  "unit_cell": {
    "a": 60.63,
    "b": 60.63,
    "c": 110.64,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.80000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47,1.270],
    "number_observations_unique": 60573,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.133
      },
      {
        "type": "R(meas)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 22.250
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 81.457
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.300,1.270],
      "number_observations_unique": 4489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.331
        },
        {
          "type": "R(meas)",
          "value": 4.359
        },
        {
          "type": "I/SigI",
          "value": 1.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 77.366
        },
        {
          "type": "CC(1/2)",
          "value": 0.510
        }
      ]
    },
    {
      "resolution_limits": [1.340,1.300],
      "number_observations_unique": 4362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.913
        },
        {
          "type": "R(meas)",
          "value": 3.938
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 79.898
        },
        {
          "type": "CC(1/2)",
          "value": 0.543
        }
      ]
    },
    {
      "resolution_limits": [1.380,1.340],
      "number_observations_unique": 4227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.013
        },
        {
          "type": "R(meas)",
          "value": 3.032
        },
        {
          "type": "I/SigI",
          "value": 1.850
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 79.045
        },
        {
          "type": "CC(1/2)",
          "value": 0.665
        }
      ]
    },
    {
      "resolution_limits": [1.420,1.380],
      "number_observations_unique": 4117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.352
        },
        {
          "type": "R(meas)",
          "value": 2.366
        },
        {
          "type": "I/SigI",
          "value": 2.570
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 82.570
        },
        {
          "type": "CC(1/2)",
          "value": 0.770
        }
      ]
    },
    {
      "resolution_limits": [1.470,1.420],
      "number_observations_unique": 3994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.834
        },
        {
          "type": "R(meas)",
          "value": 1.845
        },
        {
          "type": "I/SigI",
          "value": 3.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 83.721
        },
        {
          "type": "CC(1/2)",
          "value": 0.830
        }
      ]
    },
    {
      "resolution_limits": [1.520,1.470],
      "number_observations_unique": 3889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.395
        },
        {
          "type": "R(meas)",
          "value": 1.403
        },
        {
          "type": "I/SigI",
          "value": 4.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 83.224
        },
        {
          "type": "CC(1/2)",
          "value": 0.932
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.520],
      "number_observations_unique": 3671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.099
        },
        {
          "type": "R(meas)",
          "value": 1.106
        },
        {
          "type": "I/SigI",
          "value": 6.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 82.330
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.580],
      "number_observations_unique": 3631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.802
        },
        {
          "type": "R(meas)",
          "value": 0.807
        },
        {
          "type": "I/SigI",
          "value": 8.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 78.628
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.640],
      "number_observations_unique": 3389,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.636
        },
        {
          "type": "R(meas)",
          "value": 0.640
        },
        {
          "type": "I/SigI",
          "value": 11.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 82.164
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.710],
      "number_observations_unique": 3308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.481
        },
        {
          "type": "R(meas)",
          "value": 0.484
        },
        {
          "type": "I/SigI",
          "value": 15.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 81.325
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.800],
      "number_observations_unique": 3127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.365
        },
        {
          "type": "I/SigI",
          "value": 20.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 86.114
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.890],
      "number_observations_unique": 2986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 28.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 85.105
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.010],
      "number_observations_unique": 2757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 40.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 82.840
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.150],
      "number_observations_unique": 2610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 47.480
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 78.015
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.320],
      "number_observations_unique": 2368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 56.930
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 80.210
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.540],
      "number_observations_unique": 2161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 68.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 82.663
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.280,2.840],
      "number_observations_unique": 1905,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 78.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 84.048
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.280],
      "number_observations_unique": 1641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 87.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 78.286
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [5.680,4.020],
      "number_observations_unique": 1239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 93.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 78.915
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [47,5.680],
      "number_observations_unique": 702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 97.350
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 86.396
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	47.000	47.000	1.340
High resolution limit [Å]	1.270	5.680	1.300
R(merge)	0.1330	0.0500	3.9130
R(meas)	0.1340	0.0500	3.9380
CC(1/2)	1.000	1.000	0.543
Completeness [%]	100.0	99.7	100.0
Multiplicity	81.5	86.4	79.9
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
47.000	-	5.680	0.0500	0.0500	1.000	99.7	86.4
5.680	-	4.020	0.0600	0.0600	1.000	100.0	78.9
4.020	-	3.280	0.0670	0.0670	1.000	100.0	78.3
3.280	-	2.840	0.0800	0.0810	0.999	100.0	84.0
2.840	-	2.540	0.0960	0.0970	0.999	100.0	82.7
2.540	-	2.320	0.1160	0.1170	0.999	100.0	80.2
2.320	-	2.150	0.1460	0.1470	0.999	100.0	78.0
2.150	-	2.010	0.1720	0.1730	0.998	100.0	82.8
2.010	-	1.890	0.2610	0.2620	0.996	100.0	85.1
1.890	-	1.800	0.3630	0.3650	0.992	100.0	86.1
1.800	-	1.710	0.4810	0.4840	0.983	100.0	81.3
1.710	-	1.640	0.6360	0.6400	0.974	100.0	82.2
1.640	-	1.580	0.8020	0.8070	0.959	100.0	78.6
1.580	-	1.520	1.0990	1.1060	0.931	100.0	82.3
1.520	-	1.470	1.3950	1.4030	0.932	100.0	83.2
1.470	-	1.420	1.8340	1.8450	0.830	100.0	83.7
1.420	-	1.380	2.3520	2.3660	0.770	100.0	82.6
1.380	-	1.340	3.0130	3.0320	0.665	100.0	79.0
1.340	-	1.300	3.9130	3.9380	0.543	100.0	79.9
1.300	-	1.270	4.3310	4.3590	0.510	100.0	77.4