Data quality metrics extracted from 4x7r.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": "b4c4ba6c0941ec3144f95db8c03c2531",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 43.47,
    "b": 92.14,
    "c": 96.11,
    "alpha": 65.89,
    "beta": 83.66,
    "gamma": 84.12
  },
  "wavelengths": [1.03300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [87.480,2.150],
    "number_observations": 276850,
    "number_observations_unique": 71890,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "R(pim)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 9.100
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 3.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.200,2.150],
      "number_observations": 13030,
      "number_observations_unique": 4584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "R(pim)",
          "value": 0.376
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.737
        }
      ]
    },
    {
      "resolution_limits": [87.480,10.310],
      "number_observations": 2523,
      "number_observations_unique": 657,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 20.800
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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