Data quality metrics extracted from 8jkk.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": "62cf57307f749f60045d25b6dfdfd6e7",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 86.569,
    "b": 127.631,
    "c": 212.236,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98750],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.30],
    "number_observations": 1404090,
    "number_observations_unique": 104573,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.183
      },
      {
        "type": "R(meas)",
        "value": 0.190
      },
      {
        "type": "R(pim)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 3.6
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 13.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.980
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.30],
      "number_observations_unique": 10318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.342
        },
        {
          "type": "R(meas)",
          "value": 1.394
        },
        {
          "type": "R(pim)",
          "value": 0.375
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 13.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.38],
      "number_observations_unique": 10362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.008
        },
        {
          "type": "R(meas)",
          "value": 1.047
        },
        {
          "type": "R(pim)",
          "value": 0.280
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 13.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.48],
      "number_observations_unique": 10324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.799
        },
        {
          "type": "R(meas)",
          "value": 0.830
        },
        {
          "type": "R(pim)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 13.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [2.73,2.59],
      "number_observations_unique": 10392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.589
        },
        {
          "type": "R(meas)",
          "value": 0.612
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 13.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.73],
      "number_observations_unique": 10403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "R(meas)",
          "value": 0.406
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 12.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.90],
      "number_observations_unique": 10395,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 14.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.44,3.12],
      "number_observations_unique": 10438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 14.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.93,3.44],
      "number_observations_unique": 10498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 13.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.95,3.93],
      "number_observations_unique": 10526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 13.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.95],
      "number_observations_unique": 10917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 12.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.480
High resolution limit [Å] 2.300 4.950 2.380
R(merge) 0.1830 0.0870 1.0080
R(meas) 0.1900 0.0910 1.0470
R(pim) 0.0520 0.0260 0.2800
CC(1/2) 0.980 0.979 0.894
Completeness [%] 99.7 99.5 99.9
Multiplicity 13.4 12.8 13.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-4.950 0.0870 0.0910 0.0260 0.979 99.5 12.8
4.950-3.930 0.0860 0.0890 0.0240 0.995 99.4 13.2
3.930-3.440 0.1330 0.1380 0.0380 0.993 99.7 13.3
3.440-3.120 0.1660 0.1730 0.0460 0.991 99.8 14.0
3.120-2.900 0.2700 0.2800 0.0740 0.987 99.8 14.2
2.900-2.730 0.3900 0.4060 0.1130 0.968 99.8 12.6
2.730-2.590 0.5890 0.6120 0.1660 0.949 100.0 13.3
2.590-2.480 0.7990 0.8300 0.2220 0.926 99.9 13.7
2.480-2.380 1.0080 1.0470 0.2800 0.894 99.9 13.7
2.380-2.300 1.3420 1.3940 0.3750 0.839 99.8 13.6