Data quality metrics extracted from 8dqf.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": "930983c11e4559ab459de33b8051c4d9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 71.910,
    "b": 122.818,
    "c": 78.530,
    "alpha": 90.00,
    "beta": 117.26,
    "gamma": 90.00
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.780],
    "number_observations": 125611,
    "number_observations_unique": 29522,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.184
      },
      {
        "type": "R(meas)",
        "value": 0.210
      },
      {
        "type": "R(pim)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 4.200
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 4.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.880,2.780],
      "number_observations_unique": 2889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.462
        },
        {
          "type": "R(meas)",
          "value": 0.540
        },
        {
          "type": "R(pim)",
          "value": 0.273
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.776
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.880],
      "number_observations_unique": 2940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "R(meas)",
          "value": 0.498
        },
        {
          "type": "R(pim)",
          "value": 0.240
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.820
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.990],
      "number_observations_unique": 2948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "R(meas)",
          "value": 0.413
        },
        {
          "type": "R(pim)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.867
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.130],
      "number_observations_unique": 2924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "R(meas)",
          "value": 0.332
        },
        {
          "type": "R(pim)",
          "value": 0.155
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.300],
      "number_observations_unique": 2943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "R(meas)",
          "value": 0.265
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.500],
      "number_observations_unique": 2948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [4.150,3.770],
      "number_observations_unique": 2984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [4.750,4.150],
      "number_observations_unique": 2951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [5.990,4.750],
      "number_observations_unique": 2989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [10,5.990],
      "number_observations_unique": 3006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 10.000 2.990
High resolution limit [Å] 2.780 5.990 2.880
R(merge) 0.1840 0.1040 0.4330
R(meas) 0.2100 0.1190 0.4980
R(pim) 0.0990 0.0580 0.2400
CC(1/2) - 0.977 0.820
Completeness [%] 99.7 99.7 99.8
Multiplicity 4.3 4.4 4.0


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
10.000-5.990 0.1040 0.1190 0.0580 0.977 99.7 4.4
5.990-4.750 0.1130 0.1290 0.0600 0.978 99.8 4.5
4.750-4.150 0.1240 0.1400 0.0650 0.979 99.9 4.5
4.150-3.770 0.1550 0.1760 0.0820 0.963 99.9 4.4
3.770-3.500 0.1870 0.2120 0.0980 0.949 99.8 4.4
3.500-3.300 0.2330 0.2650 0.1250 0.936 99.9 4.2
3.300-3.130 0.2930 0.3320 0.1550 0.918 99.9 4.4
3.130-2.990 0.3600 0.4130 0.1980 0.867 99.9 4.1
2.990-2.880 0.4330 0.4980 0.2400 0.820 99.8 4.0
2.880-2.780 0.4620 0.5400 0.2730 0.776 98.6 3.6