Data quality metrics extracted from 5s44.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": "6fc1e1dcbacdb18f8d4e52cfe3c5ca92",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.265,
    "b": 88.265,
    "c": 39.146,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.420,1.020],
    "number_observations": 767793,
    "number_observations_unique": 148622,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "R(meas)",
        "value": 0.098
      },
      {
        "type": "R(pim)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 6.300
      },
      {
        "type": "Completeness",
        "value": 96.900
      },
      {
        "type": "Redundancy",
        "value": 5.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.040,1.020],
      "number_observations": 8563,
      "number_observations_unique": 5251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.619
        },
        {
          "type": "R(meas)",
          "value": 2.196
        },
        {
          "type": "R(pim)",
          "value": 1.472
        },
        {
          "type": "I/SigI",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 69.100
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.230
        }
      ]
    },
    {
      "resolution_limits": [62.420,5.590],
      "number_observations": 6601,
      "number_observations_unique": 1011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 22.000
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    }
  ]

}
  

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


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