Data quality metrics extracted from 4kxz.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": "be71305cd1947316910b1d6bd0b979da",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 131.20,
    "b": 359.68,
    "c": 64.63,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98011],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.73,2.83],
    "number_observations_unique": 74205,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.121
      },
      {
        "type": "Completeness",
        "value": 99.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.00,2.83],
      "number_observations_unique": 11829,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.703
        },
        {
          "type": "I/SigI",
          "value": 3.00
        },
        {
          "type": "Completeness",
          "value": 97.3
        }
      ]
    },
    {
      "resolution_limits": [3.20,3.00],
      "number_observations_unique": 11181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.404
        },
        {
          "type": "I/SigI",
          "value": 5.34
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.20],
      "number_observations_unique": 10402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 8.35
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.79,3.46],
      "number_observations_unique": 9631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 12.84
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [4.23,3.79],
      "number_observations_unique": 8721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 17.38
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [4.88,4.23],
      "number_observations_unique": 7782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 23.36
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [8.37,5.96],
      "number_observations_unique": 5224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 24.04
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [48.73,8.37],
      "number_observations_unique": 3158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 32.17
        },
        {
          "type": "Completeness",
          "value": 99
        }
      ]
    }
  ]

}
  

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


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