Data quality metrics extracted from 5s95.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": "f06d73c0b921da7bf3921f760686ab3f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 81.650,
    "b": 26.930,
    "c": 55.637,
    "alpha": 90.00,
    "beta": 100.18,
    "gamma": 90.00
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.750,1.210],
    "number_observations": 89125,
    "number_observations_unique": 33987,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "R(meas)",
        "value": 0.059
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 8.400
      },
      {
        "type": "Completeness",
        "value": 92.700
      },
      {
        "type": "Redundancy",
        "value": 2.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.230,1.210],
      "number_observations": 1251,
      "number_observations_unique": 998,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.222
        },
        {
          "type": "R(meas)",
          "value": 1.690
        },
        {
          "type": "R(pim)",
          "value": 1.164
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 56.200
        },
        {
          "type": "Redundancy",
          "value": 1.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.267
        }
      ]
    },
    {
      "resolution_limits": [54.750,6.630],
      "number_observations": 779,
      "number_observations_unique": 258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 30.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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