Data quality metrics extracted from 5s91.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": "6ce3d1163794e4dcb4f41d45d5c093d2",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 81.299,
    "b": 26.852,
    "c": 55.669,
    "alpha": 90.00,
    "beta": 100.93,
    "gamma": 90.00
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.910,1.290],
    "number_observations": 81122,
    "number_observations_unique": 29272,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "R(meas)",
        "value": 0.043
      },
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 12.500
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 2.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.310,1.290],
      "number_observations": 2452,
      "number_observations_unique": 1287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.543
        },
        {
          "type": "R(meas)",
          "value": 0.738
        },
        {
          "type": "R(pim)",
          "value": 0.496
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 89.200
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.418
        }
      ]
    },
    {
      "resolution_limits": [39.910,7.070],
      "number_observations": 628,
      "number_observations_unique": 206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 40.700
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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