Data quality metrics extracted from 7rd4.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": "69bd0a520c42742ad57ad2be01efac86",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 54.826,
    "b": 55.099,
    "c": 74.434,
    "alpha": 77.62,
    "beta": 78.96,
    "gamma": 69.72
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.750],
    "number_observations": 125698,
    "number_observations_unique": 67330,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.062
      },
      {
        "type": "R(meas)",
        "value": 0.087
      },
      {
        "type": "R(pim)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 10.900
      },
      {
        "type": "Completeness",
        "value": 84.400
      },
      {
        "type": "Redundancy",
        "value": 1.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.780,1.750],
      "number_observations_unique": 3290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "R(meas)",
          "value": 0.320
        },
        {
          "type": "R(pim)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 82.200
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.862
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.780],
      "number_observations_unique": 3419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "R(pim)",
          "value": 0.197
        },
        {
          "type": "Completeness",
          "value": 86.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.810],
      "number_observations_unique": 3529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "R(meas)",
          "value": 0.273
        },
        {
          "type": "R(pim)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 87.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.850],
      "number_observations_unique": 3499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "R(pim)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 88.000
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.890],
      "number_observations_unique": 3469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.219
        },
        {
          "type": "R(pim)",
          "value": 0.151
        },
        {
          "type": "Completeness",
          "value": 87.500
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 3527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "R(pim)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 87.200
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.970],
      "number_observations_unique": 3401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "R(pim)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 86.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.020],
      "number_observations_unique": 3404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "R(pim)",
          "value": 0.110
        },
        {
          "type": "Completeness",
          "value": 85.500
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
      "number_observations_unique": 3300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 82.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.140],
      "number_observations_unique": 2923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 73.600
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.200],
      "number_observations_unique": 3494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 87.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.280],
      "number_observations_unique": 3572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 89.600
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.380],
      "number_observations_unique": 3525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 88.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.480],
      "number_observations_unique": 3469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 86.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.610],
      "number_observations_unique": 3302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 83.500
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.780],
      "number_observations_unique": 3164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 79.000
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.290,2.990],
      "number_observations_unique": 2933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 74.100
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.290],
      "number_observations_unique": 3485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 87.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.750,3.770],
      "number_observations_unique": 3286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 82.600
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.750],
      "number_observations_unique": 3339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 83.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.810
High resolution limit [Å] 1.750 4.750 1.780
R(merge) 0.0620 0.0320 0.2050
R(meas) 0.0870 0.0440 0.2850
R(pim) 0.0600 0.0310 0.1970
CC(1/2) - 0.995 0.902
Completeness [%] 84.4 83.3 86.7
Multiplicity 1.9 1.9 1.9


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-4.750 0.0320 0.0440 0.0310 0.995 83.3 1.9
4.750-3.770 0.0320 0.0450 0.0310 0.995 82.6 1.8
3.770-3.290 0.0370 0.0510 0.0360 0.994 87.1 1.9
3.290-2.990 0.0450 0.0630 0.0440 0.992 74.1 1.8
2.990-2.780 0.0540 0.0750 0.0520 0.989 79.0 1.8
2.780-2.610 0.0600 0.0830 0.0580 0.984 83.5 1.8
2.610-2.480 0.0650 0.0910 0.0630 0.983 86.3 1.9
2.480-2.380 0.0750 0.1050 0.0720 0.978 88.3 1.9
2.380-2.280 0.0790 0.1090 0.0750 0.980 89.6 1.9
2.280-2.200 0.0880 0.1220 0.0840 0.973 87.3 1.9
2.200-2.140 0.0940 0.1300 0.0890 0.972 73.6 1.9
2.140-2.070 0.1050 0.1450 0.1000 0.967 82.1 1.9
2.070-2.020 0.1150 0.1590 0.1100 0.964 85.5 1.9
2.020-1.970 0.1360 0.1880 0.1300 0.947 86.1 1.9
1.970-1.930 0.1430 0.1980 0.1370 0.945 87.2 1.9
1.930-1.890 0.1580 0.2190 0.1510 0.939 87.5 1.9
1.890-1.850 0.1760 0.2450 0.1700 0.924 88.0 1.9
1.850-1.810 0.1960 0.2730 0.1890 0.904 87.3 1.9
1.810-1.780 0.2050 0.2850 0.1970 0.902 86.7 1.9
1.780-1.750 0.2300 0.3200 0.2220 0.862 82.2 1.8