Data quality metrics extracted from 7fqx.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": "8313b6bc10fe4c9a64a7677ab49cc498",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 89.58,
    "b": 89.58,
    "c": 106.58,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.72,2.460],
    "number_observations": 107873,
    "number_observations_unique": 18302,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.170
      },
      {
        "type": "R(meas)",
        "value": 0.187
      },
      {
        "type": "I/SigI",
        "value": 8.580
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.520,2.460],
      "number_observations": 7868,
      "number_observations_unique": 1328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.114
        },
        {
          "type": "R(meas)",
          "value": 1.222
        },
        {
          "type": "I/SigI",
          "value": 1.620
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.501
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.520],
      "number_observations": 7899,
      "number_observations_unique": 1284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.044
        },
        {
          "type": "R(meas)",
          "value": 1.141
        },
        {
          "type": "I/SigI",
          "value": 1.810
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.545
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.590],
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      "number_observations_unique": 1260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.919
        },
        {
          "type": "R(meas)",
          "value": 1.004
        },
        {
          "type": "I/SigI",
          "value": 2.190
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.671
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.670],
      "number_observations": 7364,
      "number_observations_unique": 1224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.826
        },
        {
          "type": "R(meas)",
          "value": 0.905
        },
        {
          "type": "I/SigI",
          "value": 2.510
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.711
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.750],
      "number_observations": 7002,
      "number_observations_unique": 1197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.723
        },
        {
          "type": "R(meas)",
          "value": 0.794
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.771
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.840],
      "number_observations": 6216,
      "number_observations_unique": 1137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.598
        },
        {
          "type": "R(meas)",
          "value": 0.663
        },
        {
          "type": "I/SigI",
          "value": 3.320
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.845
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.940],
      "number_observations": 6490,
      "number_observations_unique": 1120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.471
        },
        {
          "type": "R(meas)",
          "value": 0.519
        },
        {
          "type": "I/SigI",
          "value": 4.400
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [3.180,3.050],
      "number_observations": 6030,
      "number_observations_unique": 1083,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "R(meas)",
          "value": 0.438
        },
        {
          "type": "I/SigI",
          "value": 5.090
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.180],
      "number_observations": 5986,
      "number_observations_unique": 1050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.313
        },
        {
          "type": "I/SigI",
          "value": 7.310
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.320],
      "number_observations": 5915,
      "number_observations_unique": 973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "R(meas)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 9.350
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.480],
      "number_observations": 5737,
      "number_observations_unique": 955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "R(meas)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 11.470
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.670],
      "number_observations": 5297,
      "number_observations_unique": 904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 13.100
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.160,3.890],
      "number_observations": 5123,
      "number_observations_unique": 835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 14.970
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.490,4.160],
      "number_observations": 4769,
      "number_observations_unique": 813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 17.290
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.490],
      "number_observations": 4459,
      "number_observations_unique": 722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.093
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        {
          "type": "I/SigI",
          "value": 19.610
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.500,4.920],
      "number_observations": 4088,
      "number_observations_unique": 667,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 18.240
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.350,5.500],
      "number_observations": 3427,
      "number_observations_unique": 599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 17.110
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
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      ]
    },
    {
      "resolution_limits": [7.780,6.350],
      "number_observations": 2949,
      "number_observations_unique": 515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 18.740
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [11.000,7.780],
      "number_observations": 2362,
      "number_observations_unique": 402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 26.300
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [62.72,11.000],
      "number_observations": 1144,
      "number_observations_unique": 234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 25.990
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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