Data quality metrics extracted from 4xmr.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": "47a7d70a618fdff474d05264689bb48c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.62,
    "b": 138.01,
    "c": 49.02,
    "alpha": 90.00,
    "beta": 94.33,
    "gamma": 90.00
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.890,1.300],
    "number_observations": 441329,
    "number_observations_unique": 128260,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 12.200
      },
      {
        "type": "Completeness",
        "value": 92.900
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.320,1.300],
      "number_observations": 10462,
      "number_observations_unique": 4046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(pim)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 59.200
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.830
        }
      ]
    },
    {
      "resolution_limits": [39.890,7.120],
      "number_observations": 1065,
      "number_observations_unique": 375,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 21.400
        },
        {
          "type": "Completeness",
          "value": 42.700
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    }
  ]

}
  

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


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