Data quality metrics extracted from 4k7k.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": "4acbb8db17a23a1af98730992432983c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 62.014,
    "b": 104.488,
    "c": 72.063,
    "alpha": 90.00,
    "beta": 101.06,
    "gamma": 90.00
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.530],
    "number_observations_unique": 30128,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 8.00
      },
      {
        "type": "Completeness",
        "value": 94.000
      },
      {
        "type": "Redundancy",
        "value": 2.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.630,2.530],
      "number_observations_unique": 6058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.417
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.630],
      "number_observations_unique": 6104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.750],
      "number_observations_unique": 6092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.900],
      "number_observations_unique": 6125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.080],
      "number_observations_unique": 6178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 93.900
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.320],
      "number_observations_unique": 6259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.650],
      "number_observations_unique": 6257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [5.260,4.180],
      "number_observations_unique": 6339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.260],
      "number_observations_unique": 6411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    }
  ]

}
  

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


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