Data quality metrics extracted from 6s00.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": "1c8999d4088aae49c737a11c9aeeb1e4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 64.262,
    "b": 79.017,
    "c": 112.935,
    "alpha": 90.00,
    "beta": 94.83,
    "gamma": 90.00
  },
  "wavelengths": [1.70010],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.750,2.000],
    "number_observations": 1371172,
    "number_observations_unique": 76209,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.293
      },
      {
        "type": "R(meas)",
        "value": 0.302
      },
      {
        "type": "R(pim)",
        "value": 0.071
      },
      {
        "type": "I/SigI",
        "value": 10.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 18.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.040,2.000],
      "number_observations_unique": 4445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.927
        },
        {
          "type": "R(meas)",
          "value": 1.983
        },
        {
          "type": "R(pim)",
          "value": 0.466
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.710
        }
      ]
    },
    {
      "resolution_limits": [49.750,2.00],
      "number_observations_unique": 648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 18.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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