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

Data quality metrics extracted from 7mhm.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": "332799288153959ebb67605d14e7d819",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 114.188,
    "b": 53.486,
    "c": 44.998,
    "alpha": 90.00,
    "beta": 103.04,
    "gamma": 90.00
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.6217,1.5302],
    "number_observations": 263470,
    "number_observations_unique": 39975,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1801
      },
      {
        "type": "R(meas)",
        "value": 0.1957
      },
      {
        "type": "R(pim)",
        "value": 0.0756
      },
      {
        "type": "I/SigI",
        "value": 7.8732
      },
      {
        "type": "Completeness",
        "value": 99.9725
      },
      {
        "type": "Redundancy",
        "value": 6.5909
      },
      {
        "type": "CC(1/2)",
        "value": 0.9951
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.5566,1.5302],
      "number_observations": 12239,
      "number_observations_unique": 1985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.4626
        },
        {
          "type": "R(meas)",
          "value": 1.6003
        },
        {
          "type": "R(pim)",
          "value": 0.6392
        },
        {
          "type": "I/SigI",
          "value": 0.8530
        },
        {
          "type": "Redundancy",
          "value": 6.1657
        },
        {
          "type": "CC(1/2)",
          "value": 0.3558
        }
      ]
    },
    {
      "resolution_limits": [1.5849,1.5566],
      "number_observations": 11983,
      "number_observations_unique": 1991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.3751
        },
        {
          "type": "R(meas)",
          "value": 1.5078
        },
        {
          "type": "R(pim)",
          "value": 0.6069
        },
        {
          "type": "I/SigI",
          "value": 0.9260
        },
        {
          "type": "Redundancy",
          "value": 6.0186
        },
        {
          "type": "CC(1/2)",
          "value": 0.4016
        }
      ]
    },
    {
      "resolution_limits": [1.6154,1.5849],
      "number_observations": 12944,
      "number_observations_unique": 1995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.2993
        },
        {
          "type": "R(meas)",
          "value": 1.4146
        },
        {
          "type": "R(pim)",
          "value": 0.5517
        },
        {
          "type": "I/SigI",
          "value": 1.1043
        },
        {
          "type": "Redundancy",
          "value": 6.4882
        },
        {
          "type": "CC(1/2)",
          "value": 0.4866
        }
      ]
    },
    {
      "resolution_limits": [1.6484,1.6154],
      "number_observations": 12465,
      "number_observations_unique": 1963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.1821
        },
        {
          "type": "R(meas)",
          "value": 1.2914
        },
        {
          "type": "R(pim)",
          "value": 0.5110
        },
        {
          "type": "I/SigI",
          "value": 1.2522
        },
        {
          "type": "Redundancy",
          "value": 6.3500
        },
        {
          "type": "CC(1/2)",
          "value": 0.4286
        }
      ]
    },
    {
      "resolution_limits": [1.6842,1.6484],
      "number_observations": 12423,
      "number_observations_unique": 1995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.0795
        },
        {
          "type": "R(meas)",
          "value": 1.1797
        },
        {
          "type": "R(pim)",
          "value": 0.4673
        },
        {
          "type": "I/SigI",
          "value": 1.4063
        },
        {
          "type": "Redundancy",
          "value": 6.2271
        },
        {
          "type": "CC(1/2)",
          "value": 0.5164
        }
      ]
    },
    {
      "resolution_limits": [1.7234,1.6842],
      "number_observations": 13481,
      "number_observations_unique": 1973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.9528
        },
        {
          "type": "R(meas)",
          "value": 1.0330
        },
        {
          "type": "R(pim)",
          "value": 0.3947
        },
        {
          "type": "I/SigI",
          "value": 1.8746
        },
        {
          "type": "Redundancy",
          "value": 6.8327
        },
        {
          "type": "CC(1/2)",
          "value": 0.6044
        }
      ]
    },
    {
      "resolution_limits": [1.7665,1.7234],
      "number_observations": 13562,
      "number_observations_unique": 1987,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8725
        },
        {
          "type": "R(meas)",
          "value": 0.9460
        },
        {
          "type": "R(pim)",
          "value": 0.3617
        },
        {
          "type": "I/SigI",
          "value": 2.0865
        },
        {
          "type": "Redundancy",
          "value": 6.8254
        },
        {
          "type": "CC(1/2)",
          "value": 0.6829
        }
      ]
    },
    {
      "resolution_limits": [1.8142,1.7665],
      "number_observations": 13467,
      "number_observations_unique": 1985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.7465
        },
        {
          "type": "R(meas)",
          "value": 0.8104
        },
        {
          "type": "R(pim)",
          "value": 0.3117
        },
        {
          "type": "I/SigI",
          "value": 2.5718
        },
        {
          "type": "Redundancy",
          "value": 6.7844
        },
        {
          "type": "CC(1/2)",
          "value": 0.7337
        }
      ]
    },
    {
      "resolution_limits": [1.8676,1.8142],
      "number_observations": 13604,
      "number_observations_unique": 2006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6458
        },
        {
          "type": "R(meas)",
          "value": 0.7008
        },
        {
          "type": "R(pim)",
          "value": 0.2692
        },
        {
          "type": "I/SigI",
          "value": 3.2727
        },
        {
          "type": "Redundancy",
          "value": 6.7817
        },
        {
          "type": "CC(1/2)",
          "value": 0.7682
        }
      ]
    },
    {
      "resolution_limits": [1.9279,1.8676],
      "number_observations": 13386,
      "number_observations_unique": 1985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5530
        },
        {
          "type": "R(meas)",
          "value": 0.6004
        },
        {
          "type": "R(pim)",
          "value": 0.2313
        },
        {
          "type": "I/SigI",
          "value": 4.0367
        },
        {
          "type": "Redundancy",
          "value": 6.7436
        },
        {
          "type": "CC(1/2)",
          "value": 0.8229
        }
      ]
    },
    {
      "resolution_limits": [1.9968,1.9279],
      "number_observations": 13273,
      "number_observations_unique": 1995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4515
        },
        {
          "type": "R(meas)",
          "value": 0.4909
        },
        {
          "type": "R(pim)",
          "value": 0.1903
        },
        {
          "type": "I/SigI",
          "value": 5.2033
        },
        {
          "type": "Redundancy",
          "value": 6.6531
        },
        {
          "type": "CC(1/2)",
          "value": 0.8786
        }
      ]
    },
    {
      "resolution_limits": [2.0768,1.9968],
      "number_observations": 12852,
      "number_observations_unique": 1985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3776
        },
        {
          "type": "R(meas)",
          "value": 0.4113
        },
        {
          "type": "R(pim)",
          "value": 0.1609
        },
        {
          "type": "I/SigI",
          "value": 6.1708
        },
        {
          "type": "Redundancy",
          "value": 6.4746
        },
        {
          "type": "CC(1/2)",
          "value": 0.9126
        }
      ]
    },
    {
      "resolution_limits": [2.1713,2.0768],
      "number_observations": 12326,
      "number_observations_unique": 2028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3242
        },
        {
          "type": "R(meas)",
          "value": 0.3551
        },
        {
          "type": "R(pim)",
          "value": 0.1424
        },
        {
          "type": "I/SigI",
          "value": 7.2967
        },
        {
          "type": "Redundancy",
          "value": 6.0779
        },
        {
          "type": "CC(1/2)",
          "value": 0.9153
        }
      ]
    },
    {
      "resolution_limits": [2.2858,2.1713],
      "number_observations": 13286,
      "number_observations_unique": 1986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2827
        },
        {
          "type": "R(meas)",
          "value": 0.3070
        },
        {
          "type": "R(pim)",
          "value": 0.1184
        },
        {
          "type": "I/SigI",
          "value": 8.8828
        },
        {
          "type": "Redundancy",
          "value": 6.6898
        },
        {
          "type": "CC(1/2)",
          "value": 0.9488
        }
      ]
    },
    {
      "resolution_limits": [2.4290,2.2858],
      "number_observations": 12904,
      "number_observations_unique": 1997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2488
        },
        {
          "type": "R(meas)",
          "value": 0.2709
        },
        {
          "type": "R(pim)",
          "value": 0.1056
        },
        {
          "type": "I/SigI",
          "value": 9.8138
        },
        {
          "type": "Redundancy",
          "value": 6.4617
        },
        {
          "type": "CC(1/2)",
          "value": 0.9573
        }
      ]
    },
    {
      "resolution_limits": [2.6165,2.4290],
      "number_observations": 14216,
      "number_observations_unique": 1993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2235
        },
        {
          "type": "R(meas)",
          "value": 0.2412
        },
        {
          "type": "R(pim)",
          "value": 0.0901
        },
        {
          "type": "I/SigI",
          "value": 11.8863
        },
        {
          "type": "Redundancy",
          "value": 7.1330
        },
        {
          "type": "CC(1/2)",
          "value": 0.9703
        }
      ]
    },
    {
      "resolution_limits": [2.8798,2.6165],
      "number_observations": 14211,
      "number_observations_unique": 2008,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1821
        },
        {
          "type": "R(meas)",
          "value": 0.1967
        },
        {
          "type": "R(pim)",
          "value": 0.0737
        },
        {
          "type": "I/SigI",
          "value": 14.4201
        },
        {
          "type": "Redundancy",
          "value": 7.0772
        },
        {
          "type": "CC(1/2)",
          "value": 0.9815
        }
      ]
    },
    {
      "resolution_limits": [3.2965,2.8798],
      "number_observations": 13960,
      "number_observations_unique": 2023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1303
        },
        {
          "type": "R(meas)",
          "value": 0.1410
        },
        {
          "type": "R(pim)",
          "value": 0.0534
        },
        {
          "type": "I/SigI",
          "value": 18.9585
        },
        {
          "type": "Redundancy",
          "value": 6.9006
        },
        {
          "type": "CC(1/2)",
          "value": 0.9889
        }
      ]
    },
    {
      "resolution_limits": [4.1531,3.2965],
      "number_observations": 13005,
      "number_observations_unique": 2023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0810
        },
        {
          "type": "R(meas)",
          "value": 0.0882
        },
        {
          "type": "R(pim)",
          "value": 0.0345
        },
        {
          "type": "I/SigI",
          "value": 24.9073
        },
        {
          "type": "Redundancy",
          "value": 6.4286
        },
        {
          "type": "CC(1/2)",
          "value": 0.9946
        }
      ]
    },
    {
      "resolution_limits": [55.6584,4.1531],
      "number_observations": 13883,
      "number_observations_unique": 2072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0641
        },
        {
          "type": "R(meas)",
          "value": 0.0695
        },
        {
          "type": "R(pim)",
          "value": 0.0266
        },
        {
          "type": "I/SigI",
          "value": 29.0290
        },
        {
          "type": "Redundancy",
          "value": 6.7003
        },
        {
          "type": "CC(1/2)",
          "value": 0.9973
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	55.622	55.658	1.585
High resolution limit [Å]	1.530	4.153	1.557
R(merge)	0.1801	0.0641	1.3751
R(meas)	0.1957	0.0695	1.5078
R(pim)	0.0756	0.0266	0.6069
CC(1/2)	0.995	0.997	0.402
Completeness [%]	100.0	-	-
Multiplicity	6.6	6.7	6.0
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Multiplicity
55.658	-	4.153	0.0641	0.0695	0.0266	0.997	6.7
4.153	-	3.297	0.0810	0.0882	0.0345	0.995	6.4
3.297	-	2.880	0.1303	0.1410	0.0534	0.989	6.9
2.880	-	2.617	0.1821	0.1967	0.0737	0.982	8.1
2.617	-	2.429	0.2235	0.2412	0.0901	0.970	7.1
2.429	-	2.286	0.2488	0.2709	0.1056	0.957	6.5
2.286	-	2.171	0.2827	0.3070	0.1184	0.949	6.7
2.171	-	2.077	0.3242	0.3551	0.1424	0.915	7.1
2.077	-	1.997	0.3776	0.4113	0.1609	0.913	6.5
1.997	-	1.928	0.4515	0.4909	0.1903	0.879	6.7
1.928	-	1.868	0.5530	0.6004	0.2313	0.823	6.7
1.868	-	1.814	0.6458	0.7008	0.2692	0.768	6.8
1.814	-	1.767	0.7465	0.8104	0.3117	0.734	6.8
1.767	-	1.723	0.8725	0.9460	0.3617	0.683	6.8
1.723	-	1.684	0.9528	1.0330	0.3947	0.604	6.8
1.684	-	1.648	1.0795	1.1797	0.4673	0.516	6.2
1.648	-	1.615	1.1821	1.2914	0.5110	0.429	6.4
1.615	-	1.585	1.2993	1.4146	0.5517	0.487	6.5
1.585	-	1.557	1.3751	1.5078	0.6069	0.402	6.0
1.557	-	1.530	1.4626	1.6003	0.6392	0.356	6.2