Data quality metrics extracted from 8x8y.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": "cd73e56781e94680fbe4e9b1ef33dbd5",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 52.748,
    "b": 135.419,
    "c": 150.337,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,3.20],
    "number_observations": 113281,
    "number_observations_unique": 18792,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.195
      },
      {
        "type": "R(meas)",
        "value": 0.214
      },
      {
        "type": "R(pim)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 3.8
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 6.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.977
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.26,3.20],
      "number_observations_unique": 921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.955
        },
        {
          "type": "R(meas)",
          "value": 1.044
        },
        {
          "type": "R(pim)",
          "value": 0.416
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.535
        }
      ]
    },
    {
      "resolution_limits": [3.31,3.26],
      "number_observations_unique": 948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.863
        },
        {
          "type": "R(meas)",
          "value": 0.943
        },
        {
          "type": "R(pim)",
          "value": 0.375
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.642
        }
      ]
    },
    {
      "resolution_limits": [3.38,3.31],
      "number_observations_unique": 896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.697
        },
        {
          "type": "R(meas)",
          "value": 0.763
        },
        {
          "type": "R(pim)",
          "value": 0.306
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.702
        }
      ]
    },
    {
      "resolution_limits": [3.45,3.38],
      "number_observations_unique": 912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.632
        },
        {
          "type": "R(meas)",
          "value": 0.693
        },
        {
          "type": "R(pim)",
          "value": 0.279
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.740
        }
      ]
    },
    {
      "resolution_limits": [3.52,3.45],
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.526
        },
        {
          "type": "R(meas)",
          "value": 0.578
        },
        {
          "type": "R(pim)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 6.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.807
        }
      ]
    },
    {
      "resolution_limits": [3.60,3.52],
      "number_observations_unique": 914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.467
        },
        {
          "type": "R(meas)",
          "value": 0.515
        },
        {
          "type": "R(pim)",
          "value": 0.213
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 5.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.872
        }
      ]
    },
    {
      "resolution_limits": [3.69,3.60],
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.407
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 5.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.858
        }
      ]
    },
    {
      "resolution_limits": [3.79,3.69],
      "number_observations_unique": 930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "R(meas)",
          "value": 0.346
        },
        {
          "type": "R(pim)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.925
        }
      ]
    },
    {
      "resolution_limits": [3.91,3.79],
      "number_observations_unique": 915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.295
        },
        {
          "type": "R(pim)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [4.03,3.91],
      "number_observations_unique": 929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.248
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [4.18,4.03],
      "number_observations_unique": 931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [4.34,4.18],
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [4.54,4.34],
      "number_observations_unique": 939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "R(pim)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [4.78,4.54],
      "number_observations_unique": 945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [5.08,4.78],
      "number_observations_unique": 924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 6.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [5.47,5.08],
      "number_observations_unique": 941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 5.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [6.02,5.47],
      "number_observations_unique": 965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [6.89,6.02],
      "number_observations_unique": 957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [8.67,6.89],
      "number_observations_unique": 981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 6.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.00,8.67],
      "number_observations_unique": 1060,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 5.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.310
High resolution limit [Å] 3.200 8.670 3.260
R(merge) 0.1950 0.0500 0.8630
R(meas) 0.2140 0.0560 0.9430
R(pim) 0.0860 0.0230 0.3750
CC(1/2) 0.977 0.997 0.642
Completeness [%] 99.7 99.4 99.7
Multiplicity 6.0 5.5 6.2


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.670 0.0500 0.0560 0.0230 0.997 99.4 5.5
8.670-6.890 0.0800 0.0880 0.0350 0.995 99.6 6.0
6.890-6.020 0.1220 0.1330 0.0530 0.988 100.0 6.3
6.020-5.470 0.1360 0.1490 0.0590 0.986 99.9 6.2
5.470-5.080 0.1320 0.1470 0.0630 0.985 99.6 5.2
5.080-4.780 0.1420 0.1550 0.0630 0.982 99.2 6.0
4.780-4.540 0.1350 0.1480 0.0590 0.983 99.5 6.2
4.540-4.340 0.1600 0.1750 0.0690 0.979 99.7 6.3
4.340-4.180 0.1720 0.1880 0.0740 0.976 99.9 6.4
4.180-4.030 0.1970 0.2160 0.0850 0.974 100.0 6.3
4.030-3.910 0.2280 0.2480 0.0970 0.969 100.0 6.4
3.910-3.790 0.2710 0.2950 0.1160 0.954 100.0 6.4
3.790-3.690 0.3150 0.3460 0.1420 0.925 100.0 5.9
3.690-3.600 0.3630 0.4070 0.1790 0.858 99.6 5.1
3.600-3.520 0.4670 0.5150 0.2130 0.872 99.5 5.6
3.520-3.450 0.5260 0.5780 0.2350 0.807 99.6 6.0
3.450-3.380 0.6320 0.6930 0.2790 0.740 100.0 6.1
3.380-3.310 0.6970 0.7630 0.3060 0.702 99.9 6.1
3.310-3.260 0.8630 0.9430 0.3750 0.642 99.7 6.2
3.260-3.200 0.9550 1.0440 0.4160 0.535 100.0 6.3