Data quality metrics extracted from 5km3.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": "4b08dda77417972b59c3110d2cdf185b",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 78.133,
    "b": 46.305,
    "c": 63.862,
    "alpha": 90.00,
    "beta": 94.44,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [63.671,1.200],
    "number_observations_unique": 70340,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 17.400
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.220,1.200],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 89.800
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [63.670,6.570],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 89.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    }
  ]

}
  

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


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