Data quality metrics extracted from 8thp.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": "6d194ff0cb6430c3baef2f04f6c27c9f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 86.089,
    "b": 96.978,
    "c": 130.940,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.60],
    "number_observations": 169922,
    "number_observations_unique": 34201,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "R(meas)",
        "value": 0.108
      },
      {
        "type": "R(pim)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 7.6
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 5.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.990
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.64,2.60],
      "number_observations_unique": 1656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "R(meas)",
          "value": 0.409
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 5.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.865
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.64],
      "number_observations_unique": 1703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.359
        },
        {
          "type": "R(meas)",
          "value": 0.400
        },
        {
          "type": "R(pim)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.865
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.69],
      "number_observations_unique": 1674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "R(meas)",
          "value": 0.351
        },
        {
          "type": "R(pim)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 5.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.885
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.74],
      "number_observations_unique": 1684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "R(meas)",
          "value": 0.313
        },
        {
          "type": "R(pim)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.905
        }
      ]
    },
    {
      "resolution_limits": [2.86,2.80],
      "number_observations_unique": 1681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "R(meas)",
          "value": 0.283
        },
        {
          "type": "R(pim)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 5.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.86],
      "number_observations_unique": 1689,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.271
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.93],
      "number_observations_unique": 1679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "R(meas)",
          "value": 0.246
        },
        {
          "type": "R(pim)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [3.08,3.00],
      "number_observations_unique": 1708,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [3.17,3.08],
      "number_observations_unique": 1702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.28,3.17],
      "number_observations_unique": 1693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.28],
      "number_observations_unique": 1689,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.53,3.39],
      "number_observations_unique": 1698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.69,3.53],
      "number_observations_unique": 1698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.69],
      "number_observations_unique": 1723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.13,3.88],
      "number_observations_unique": 1700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.45,4.13],
      "number_observations_unique": 1729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.89,4.45],
      "number_observations_unique": 1729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.60,4.89],
      "number_observations_unique": 1740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 4.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [7.05,5.60],
      "number_observations_unique": 1757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 4.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.00,7.05],
      "number_observations_unique": 1869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 4.8
        },
        {
          "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 2.690
High resolution limit [Å] 2.600 7.050 2.640
R(merge) 0.0960 0.0370 0.3590
R(meas) 0.1080 0.0410 0.4000
R(pim) 0.0470 0.0170 0.1730
CC(1/2) 0.990 0.999 0.865
Completeness [%] 99.9 99.6 100.0
Multiplicity 5.0 4.8 5.1


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-7.050 0.0370 0.0410 0.0170 0.999 99.6 4.8
7.050-5.600 0.0620 0.0690 0.0300 0.996 99.2 4.8
5.600-4.890 0.0640 0.0720 0.0330 0.994 99.5 4.3
4.890-4.450 0.0610 0.0700 0.0340 0.994 99.9 4.0
4.450-4.130 0.0720 0.0820 0.0380 0.992 99.9 4.5
4.130-3.880 0.0870 0.0970 0.0430 0.991 99.9 4.8
3.880-3.690 0.0970 0.1090 0.0480 0.987 100.0 4.9
3.690-3.530 0.1080 0.1200 0.0520 0.989 100.0 5.1
3.530-3.390 0.1260 0.1400 0.0600 0.987 100.0 5.1
3.390-3.280 0.1370 0.1520 0.0650 0.982 100.0 5.2
3.280-3.170 0.1560 0.1740 0.0750 0.972 100.0 5.3
3.170-3.080 0.1740 0.1920 0.0810 0.970 100.0 5.3
3.080-3.000 0.1940 0.2140 0.0900 0.959 100.0 5.4
3.000-2.930 0.2230 0.2460 0.1040 0.954 100.0 5.4
2.930-2.860 0.2450 0.2710 0.1140 0.944 100.0 5.4
2.860-2.800 0.2540 0.2830 0.1240 0.918 99.8 5.0
2.800-2.740 0.2790 0.3130 0.1400 0.905 99.9 4.7
2.740-2.690 0.3140 0.3510 0.1540 0.885 99.8 5.0
2.690-2.640 0.3590 0.4000 0.1730 0.865 100.0 5.1
2.640-2.600 0.3670 0.4090 0.1790 0.865 99.8 5.1