Data quality metrics extracted from 5cfs.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": "2bf4c418ffa99b93e6d908241c51da9c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 40.72,
    "b": 45.97,
    "c": 89.95,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.100,1.700],
    "number_observations": 489780,
    "number_observations_unique": 19150,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "R(pim)",
        "value": 0.011
      },
      {
        "type": "I/SigI",
        "value": 43.100
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 25.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "number_observations": 7529,
      "number_observations_unique": 1359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.574
        },
        {
          "type": "R(pim)",
          "value": 0.274
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [37.100,7.600],
      "number_observations": 9636,
      "number_observations_unique": 253,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(pim)",
          "value": 0.005
        },
        {
          "type": "I/SigI",
          "value": 147.100
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 38.100
        }
      ]
    }
  ]

}
  

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


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