Data quality metrics extracted from 6s54.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": "7a6034f06d65e51995ff71704f1a56c6",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 92.022,
    "b": 94.544,
    "c": 242.218,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [92.050,2.210],
    "number_observations": 692500,
    "number_observations_unique": 106548,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.309
      },
      {
        "type": "R(meas)",
        "value": 0.336
      },
      {
        "type": "R(pim)",
        "value": 0.131
      },
      {
        "type": "I/SigI",
        "value": 3.900
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.973
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.270,2.210],
      "number_observations": 50050,
      "number_observations_unique": 7759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.700
        },
        {
          "type": "R(meas)",
          "value": 1.849
        },
        {
          "type": "R(pim)",
          "value": 0.723
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.589
        }
      ]
    },
    {
      "resolution_limits": [92.050,9.880],
      "number_observations": 8082,
      "number_observations_unique": 1371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 10.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.934
        }
      ]
    }
  ]

}
  

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


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