Data quality metrics extracted from 4kxu.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": "36c7c1a552f63a4b9239c0df15ae4260",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 113.76,
    "b": 85.88,
    "c": 72.99,
    "alpha": 90.00,
    "beta": 125.31,
    "gamma": 90.00
  },
  "wavelengths": [0.93939],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,0.980],
    "number_observations_unique": 300587,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 16.090
      },
      {
        "type": "Completeness",
        "value": 91.800
      },
      {
        "type": "Redundancy",
        "value": 4.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.050,0.980],
      "number_observations": 171680,
      "number_observations_unique": 47462,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "I/SigI",
          "value": 2.930
        },
        {
          "type": "Completeness",
          "value": 77.800
        }
      ]
    },
    {
      "resolution_limits": [1.180,1.050],
      "number_observations": 284255,
      "number_observations_unique": 72418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 6.690
        },
        {
          "type": "Completeness",
          "value": 92.400
        }
      ]
    },
    {
      "resolution_limits": [1.200,1.180],
      "number_observations": 34188,
      "number_observations_unique": 8657,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 9.350
        },
        {
          "type": "Completeness",
          "value": 93.700
        }
      ]
    },
    {
      "resolution_limits": [1.300,1.200],
      "number_observations": 141161,
      "number_observations_unique": 35833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 10.670
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [1.400,1.300],
      "number_observations": 104677,
      "number_observations_unique": 26611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 12.980
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [1.500,1.400],
      "number_observations": 78846,
      "number_observations_unique": 20129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 15.100
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.500],
      "number_observations": 111061,
      "number_observations_unique": 27637,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 18.300
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.700],
      "number_observations": 50020,
      "number_observations_unique": 9587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 22.380
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.800],
      "number_observations": 88332,
      "number_observations_unique": 14003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 28.750
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.000],
      "number_observations": 214867,
      "number_observations_unique": 26853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 46.800
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [10.000,3.000],
      "number_observations": 76716,
      "number_observations_unique": 11131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 63.030
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,10.000],
      "number_observations": 1336,
      "number_observations_unique": 266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 67.760
        },
        {
          "type": "Completeness",
          "value": 78.200
        }
      ]
    }
  ]

}
  

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


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