Data quality metrics extracted from 5s3u.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": "f5e58bf1eb890189045fd28774ca99a5",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.127,
    "b": 88.127,
    "c": 39.152,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.320,1.050],
    "number_observations": 735141,
    "number_observations_unique": 138676,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.113
      },
      {
        "type": "R(meas)",
        "value": 0.124
      },
      {
        "type": "R(pim)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 5.700
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 5.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.070,1.050],
      "number_observations": 13324,
      "number_observations_unique": 5825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.486
        },
        {
          "type": "R(meas)",
          "value": 1.870
        },
        {
          "type": "R(pim)",
          "value": 1.109
        },
        {
          "type": "I/SigI",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 85.100
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.349
        }
      ]
    },
    {
      "resolution_limits": [62.320,5.750],
      "number_observations": 5998,
      "number_observations_unique": 938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 15.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    }
  ]

}
  

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


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