Data quality metrics extracted from 6s5m.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": "a707ab523122d03f134f334237e78399",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 76.365,
    "b": 78.756,
    "c": 62.213,
    "alpha": 90.00,
    "beta": 93.22,
    "gamma": 90.00
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.84,1.90],
    "number_observations_unique": 28720,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05
      },
      {
        "type": "R(pim)",
        "value": 0.04
      },
      {
        "type": "I/SigI",
        "value": 7.5
      },
      {
        "type": "Completeness",
        "value": 98.9
      },
      {
        "type": "Redundancy",
        "value": 4.1
      },
      {
        "type": "CC(1/2)",
        "value": 1.00
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.94,1.90],
      "number_observations_unique": 1858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.51
        },
        {
          "type": "R(pim)",
          "value": 0.44
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 4.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.95
        }
      ]
    }
  ]

}
  

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


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