Data quality metrics extracted from 4kxw.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": "bc06022243dd3b7c475cd7d2371d6fdf",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 113.756,
    "b": 86.017,
    "c": 72.994,
    "alpha": 90.00,
    "beta": 125.46,
    "gamma": 90.00
  },
  "wavelengths": [0.93939],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,0.970],
    "number_observations_unique": 305775,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 14.230
      },
      {
        "type": "Completeness",
        "value": 92.500
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.040,0.970],
      "number_observations": 129853,
      "number_observations_unique": 52418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.437
        },
        {
          "type": "I/SigI",
          "value": 2.740
        },
        {
          "type": "Completeness",
          "value": 78.200
        }
      ]
    },
    {
      "resolution_limits": [1.120,1.040],
      "number_observations": 132822,
      "number_observations_unique": 46940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 5.540
        },
        {
          "type": "Completeness",
          "value": 93.300
        }
      ]
    },
    {
      "resolution_limits": [1.270,1.120],
      "number_observations": 184717,
      "number_observations_unique": 64947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 9.320
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.510,1.270],
      "number_observations": 476723,
      "number_observations_unique": 128106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 19.150
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.510],
      "number_observations": 59481,
      "number_observations_unique": 9480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 41.590
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.750,3.130],
      "number_observations": 22879,
      "number_observations_unique": 4248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 52.420
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.370,3.750],
      "number_observations": 10195,
      "number_observations_unique": 2171,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 58.480
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [14.000,4.370],
      "number_observations": 16645,
      "number_observations_unique": 3611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 63.040
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [17.000,14.000],
      "number_observations": 176,
      "number_observations_unique": 46,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 64.860
        },
        {
          "type": "Completeness",
          "value": 90.200
        }
      ]
    },
    {
      "resolution_limits": [50.000,17.000],
      "number_observations": 168,
      "number_observations_unique": 52,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 65.240
        },
        {
          "type": "Completeness",
          "value": 72.200
        }
      ]
    }
  ]

}
  

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


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