Data quality metrics extracted from 5k1s.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": "cd1aba06668bc61149f77279212f59c8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 77.294,
    "b": 77.427,
    "c": 309.638,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.27790],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.360,2.550],
    "number_observations": 800735,
    "number_observations_unique": 61786,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.145
      },
      {
        "type": "R(meas)",
        "value": 0.152
      },
      {
        "type": "R(pim)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 16.600
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 13.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.620,2.550],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.584
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        }
      ]
    },
    {
      "resolution_limits": [48.360,11.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 11.600
        }
      ]
    }
  ]

}
  

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


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