Data quality metrics extracted from 5s8z.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": "fcb12967742609b405db9bcb616b64d6",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 80.708,
    "b": 27.344,
    "c": 55.943,
    "alpha": 90.00,
    "beta": 100.39,
    "gamma": 90.00
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.080,1.250],
    "number_observations_unique": 28152,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.030
      },
      {
        "type": "I/SigI",
        "value": 24.200
      },
      {
        "type": "Completeness",
        "value": 83.600
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.270,1.250],
      "number_observations_unique": 409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 24.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [55.080,3.390],
      "number_observations_unique": 1768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 79.500
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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