Data quality metrics extracted from 4kce.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": "6226ecb76eddc0cffb259b945f7f0a47",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 132.485,
    "b": 132.485,
    "c": 44.627,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.45900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.2891,2.790],
    "number_observations_unique": 10240,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.200
      },
      {
        "type": "I/SigI",
        "value": 10.580
      },
      {
        "type": "Completeness",
        "value": 98.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.960,2.790],
      "number_observations": 18831,
      "number_observations_unique": 1506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 0.850
        },
        {
          "type": "Completeness",
          "value": 92.900
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.960],
      "number_observations": 21410,
      "number_observations_unique": 1527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 2.030
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.160],
      "number_observations": 20239,
      "number_observations_unique": 1441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 3.840
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.410],
      "number_observations": 18569,
      "number_observations_unique": 1332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 7.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.170,3.740],
      "number_observations": 16703,
      "number_observations_unique": 1203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 11.140
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.810,4.170],
      "number_observations": 14824,
      "number_observations_unique": 1084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 19.010
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.870,4.810],
      "number_observations": 12429,
      "number_observations_unique": 932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 19.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [8.220,5.870],
      "number_observations": 9610,
      "number_observations_unique": 747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 24.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [40.289,8.220],
      "number_observations": 5316,
      "number_observations_unique": 468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 39.340
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    }
  ]

}
  

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


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