Data quality metrics extracted from 4kxv.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": "cc7d85e438917d65bb9fb268467698a0",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 113.67,
    "b": 85.98,
    "c": 73.00,
    "alpha": 90.0,
    "beta": 125.3,
    "gamma": 90.0
  },
  "wavelengths": [0.93939],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,0.970],
    "number_observations_unique": 301825,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 14.980
      },
      {
        "type": "Completeness",
        "value": 91.400
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.030,0.970],
      "number_observations": 113709,
      "number_observations_unique": 39389,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "I/SigI",
          "value": 3.550
        },
        {
          "type": "Completeness",
          "value": 71.000
        }
      ]
    },
    {
      "resolution_limits": [1.090,1.030],
      "number_observations": 136677,
      "number_observations_unique": 40754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 6.440
        },
        {
          "type": "Completeness",
          "value": 92.700
        }
      ]
    },
    {
      "resolution_limits": [1.160,1.090],
      "number_observations": 127919,
      "number_observations_unique": 37871,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 9.130
        },
        {
          "type": "Completeness",
          "value": 93.700
        }
      ]
    },
    {
      "resolution_limits": [1.250,1.160],
      "number_observations": 127157,
      "number_observations_unique": 37440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 10.930
        },
        {
          "type": "Completeness",
          "value": 94.600
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.250],
      "number_observations": 140547,
      "number_observations_unique": 41152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 12.640
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.390],
      "number_observations": 174434,
      "number_observations_unique": 50283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 15.070
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.400,1.700],
      "number_observations": 245871,
      "number_observations_unique": 39805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 30.390
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [4.160,2.400],
      "number_observations": 115239,
      "number_observations_unique": 17957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 44.300
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [10.000,4.160],
      "number_observations": 18069,
      "number_observations_unique": 3757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 46.620
        },
        {
          "type": "Completeness",
          "value": 91.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,10.000],
      "number_observations": 779,
      "number_observations_unique": 184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 47.120
        },
        {
          "type": "Completeness",
          "value": 54.100
        }
      ]
    }
  ]

}
  

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


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