Data quality metrics extracted from 5s7a.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": "20d8294f048869a0224c08362b6d12f0",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.394,
    "b": 84.763,
    "c": 88.190,
    "alpha": 90.00,
    "beta": 130.99,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [66.650,1.300],
    "number_observations_unique": 126742,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 17.800
      },
      {
        "type": "Completeness",
        "value": 73.700
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.330,1.300],
      "number_observations_unique": 400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.780
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.390
        }
      ]
    },
    {
      "resolution_limits": [66.650,3.540],
      "number_observations_unique": 8761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 57.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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