Data quality metrics extracted from 5s8l.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": "f5c2ae835369743115298525a89c904b",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 82.30,
    "b": 27.66,
    "c": 56.89,
    "alpha": 90.0,
    "beta": 100.6,
    "gamma": 90.0
  },
  "wavelengths": [0.92819],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.920,1.050],
    "number_observations": 117044,
    "number_observations_unique": 42724,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.018
      },
      {
        "type": "R(meas)",
        "value": 0.021
      },
      {
        "type": "R(pim)",
        "value": 0.012
      },
      {
        "type": "I/SigI",
        "value": 17.400
      },
      {
        "type": "Completeness",
        "value": 72.300
      },
      {
        "type": "Redundancy",
        "value": 2.700
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.070,1.050],
      "number_observations": 179,
      "number_observations_unique": 168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.375
        },
        {
          "type": "R(pim)",
          "value": 0.265
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 5.800
        },
        {
          "type": "Redundancy",
          "value": 1.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.742
        }
      ]
    },
    {
      "resolution_limits": [55.920,5.750],
      "number_observations": 1133,
      "number_observations_unique": 387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.014
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "I/SigI",
          "value": 46.700
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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