Data quality metrics extracted from 5s8q.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": "ed566943e9cee149d2bc7b56f0f75709",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 47.06,
    "b": 55.99,
    "c": 91.76,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96859],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.060,1.500],
    "number_observations": 267794,
    "number_observations_unique": 39433,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.116
      },
      {
        "type": "R(meas)",
        "value": 0.126
      },
      {
        "type": "R(pim)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 8.300
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 6.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.540,1.500],
      "number_observations": 15747,
      "number_observations_unique": 2834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.126
        },
        {
          "type": "R(meas)",
          "value": 1.238
        },
        {
          "type": "R(pim)",
          "value": 0.504
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.544
        }
      ]
    },
    {
      "resolution_limits": [47.060,6.710],
      "number_observations": 3071,
      "number_observations_unique": 518,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 20.100
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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


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