Data quality metrics extracted from 7n6l.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": "b554b68187adc9f0c29f453394f8f39b",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 37.621,
    "b": 95.607,
    "c": 117.614,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.390],
    "number_observations": 42388,
    "number_observations_unique": 8602,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.166
      },
      {
        "type": "R(meas)",
        "value": 0.186
      },
      {
        "type": "R(pim)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 8.700
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 4.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.430,2.390],
      "number_observations_unique": 406,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.182
        },
        {
          "type": "R(meas)",
          "value": 2.581
        },
        {
          "type": "R(pim)",
          "value": 1.339
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.332
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.430],
      "number_observations_unique": 415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.216
        },
        {
          "type": "R(meas)",
          "value": 2.557
        },
        {
          "type": "R(pim)",
          "value": 1.246
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.325
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.480],
      "number_observations_unique": 426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.957
        },
        {
          "type": "R(meas)",
          "value": 3.365
        },
        {
          "type": "R(pim)",
          "value": 1.575
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.396
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.520],
      "number_observations_unique": 422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.123
        },
        {
          "type": "R(meas)",
          "value": 2.392
        },
        {
          "type": "R(pim)",
          "value": 1.084
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.605
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.570],
      "number_observations_unique": 421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.749
        },
        {
          "type": "R(meas)",
          "value": 1.963
        },
        {
          "type": "R(pim)",
          "value": 0.876
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.575
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.630],
      "number_observations_unique": 453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.328
        },
        {
          "type": "R(meas)",
          "value": 1.483
        },
        {
          "type": "R(pim)",
          "value": 0.651
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.664
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.690],
      "number_observations_unique": 403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.882
        },
        {
          "type": "R(meas)",
          "value": 0.985
        },
        {
          "type": "R(pim)",
          "value": 0.431
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.760],
      "number_observations_unique": 419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.934
        },
        {
          "type": "R(meas)",
          "value": 1.040
        },
        {
          "type": "R(pim)",
          "value": 0.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.812
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.830],
      "number_observations_unique": 443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.607
        },
        {
          "type": "R(meas)",
          "value": 0.674
        },
        {
          "type": "R(pim)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.847
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.920],
      "number_observations_unique": 425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "R(meas)",
          "value": 0.423
        },
        {
          "type": "R(pim)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.882
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.010],
      "number_observations_unique": 429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "R(meas)",
          "value": 0.326
        },
        {
          "type": "R(pim)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.120],
      "number_observations_unique": 426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "R(meas)",
          "value": 0.271
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.240],
      "number_observations_unique": 436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "R(pim)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [3.570,3.390],
      "number_observations_unique": 405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.236
        },
        {
          "type": "R(pim)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.570],
      "number_observations_unique": 449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.790],
      "number_observations_unique": 410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.090],
      "number_observations_unique": 422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [5.150,4.500],
      "number_observations_unique": 449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [6.480,5.150],
      "number_observations_unique": 455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.480],
      "number_observations_unique": 488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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


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