Data quality metrics extracted from 7cjf.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": "bc2778ad366dd8b7bfa1eaf667af80fc",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 85.958,
    "b": 148.575,
    "c": 144.655,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations": 475973,
    "number_observations_unique": 49623,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "R(meas)",
        "value": 0.097
      },
      {
        "type": "R(pim)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 7.900
      },
      {
        "type": "Completeness",
        "value": 92.700
      },
      {
        "type": "Redundancy",
        "value": 9.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.100],
      "number_observations_unique": 2639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.800
        },
        {
          "type": "R(meas)",
          "value": 0.844
        },
        {
          "type": "R(pim)",
          "value": 0.264
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.895
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.140],
      "number_observations_unique": 2663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.812
        },
        {
          "type": "R(meas)",
          "value": 0.856
        },
        {
          "type": "R(pim)",
          "value": 0.267
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.890
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.180],
      "number_observations_unique": 2321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.829
        },
        {
          "type": "R(meas)",
          "value": 0.876
        },
        {
          "type": "R(pim)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 88.700
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.220],
      "number_observations_unique": 403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 15.200
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 2636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.628
        },
        {
          "type": "R(meas)",
          "value": 0.665
        },
        {
          "type": "R(pim)",
          "value": 0.216
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 2641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "R(meas)",
          "value": 0.516
        },
        {
          "type": "R(pim)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 2642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "R(meas)",
          "value": 0.456
        },
        {
          "type": "R(pim)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations_unique": 2649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "R(meas)",
          "value": 0.371
        },
        {
          "type": "R(pim)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.490],
      "number_observations_unique": 2636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.328
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.560],
      "number_observations_unique": 2670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "R(meas)",
          "value": 0.257
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.650],
      "number_observations_unique": 2675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.740],
      "number_observations_unique": 2660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.850],
      "number_observations_unique": 2659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.980],
      "number_observations_unique": 2671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.140],
      "number_observations_unique": 2674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.330],
      "number_observations_unique": 2589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.590],
      "number_observations_unique": 1499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 55.800
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.950],
      "number_observations_unique": 2728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.700,4.520],
      "number_observations_unique": 2724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.700],
      "number_observations_unique": 2844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.180
High resolution limit [Å] 2.100 5.700 2.140
R(merge) 0.0910 0.0330 0.8120
R(meas) 0.0970 0.0350 0.8560
R(pim) 0.0310 0.0110 0.2670
CC(1/2) - 0.999 0.890
Completeness [%] 92.7 99.8 99.7
Multiplicity 9.6 9.2 9.8


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-5.700 0.0330 0.0350 0.0110 0.999 99.8 9.2
5.700-4.520 0.0350 0.0370 0.0120 0.999 99.7 9.6
4.520-3.950 0.0390 0.0420 0.0130 0.999 99.8 9.6
3.950-3.590 0.0630 0.0680 0.0240 0.991 55.8 8.5
3.590-3.330 0.0600 0.0630 0.0200 0.998 96.3 9.4
3.330-3.140 0.0740 0.0790 0.0250 0.998 100.0 9.6
3.140-2.980 0.0970 0.1020 0.0320 0.996 100.0 9.9
2.980-2.850 0.1260 0.1320 0.0410 0.996 100.0 10.1
2.850-2.740 0.1590 0.1680 0.0520 0.994 100.0 10.2
2.740-2.650 0.2010 0.2120 0.0680 0.987 99.9 9.4
2.650-2.560 0.2430 0.2570 0.0810 0.983 100.0 9.7
2.560-2.490 0.3110 0.3280 0.1020 0.978 100.0 9.9
2.490-2.420 0.3520 0.3710 0.1150 0.974 100.0 10.0
2.420-2.370 0.4330 0.4560 0.1410 0.966 100.0 10.1
2.370-2.310 0.4890 0.5160 0.1650 0.955 99.9 9.5
2.310-2.260 0.6280 0.6650 0.2160 0.944 99.2 9.1
2.260-2.220 0.1380 0.1620 0.0820 0.967 15.2 3.2
2.220-2.180 0.8290 0.8760 0.2770 0.903 88.7 9.4
2.180-2.140 0.8120 0.8560 0.2670 0.890 99.7 9.8
2.140-2.100 0.8000 0.8440 0.2640 0.895 99.8 9.7