Data quality metrics extracted from 4kkx.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": "194b2dd14cf3e6503ec7ec207a1c3dfd",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 183.87,
    "b": 61.46,
    "c": 67.39,
    "alpha": 90.0,
    "beta": 94.7,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [91.626,1.770],
    "number_observations_unique": 63604,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "I/SigI",
        "value": 9.800
      },
      {
        "type": "Completeness",
        "value": 86.800
      },
      {
        "type": "Redundancy",
        "value": 2.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.870,1.770],
      "number_observations": 25633,
      "number_observations_unique": 8825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.464
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 82.900
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.870],
      "number_observations": 23319,
      "number_observations_unique": 8066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 79.900
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.120,1.980],
      "number_observations": 20998,
      "number_observations_unique": 7328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 3.500
        },
        {
          "type": "Completeness",
          "value": 77.400
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.120],
      "number_observations": 19107,
      "number_observations_unique": 6857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 4.800
        },
        {
          "type": "Completeness",
          "value": 77.800
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.290],
      "number_observations": 17863,
      "number_observations_unique": 6868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 6.600
        },
        {
          "type": "Completeness",
          "value": 84.500
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.500],
      "number_observations": 17521,
      "number_observations_unique": 6988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 8.900
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.800],
      "number_observations": 17563,
      "number_observations_unique": 6488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 11.900
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [3.960,3.230],
      "number_observations": 16156,
      "number_observations_unique": 5501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 17.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [5.600,3.960],
      "number_observations": 13310,
      "number_observations_unique": 4304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 25.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [29.429,5.600],
      "number_observations": 7328,
      "number_observations_unique": 2379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 26.100
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    }
  ]

}
  

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


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