Data quality metrics extracted from 5za4.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": "d70312c264cb93ac7c9ae6400a9c9194",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 43.934,
    "b": 79.283,
    "c": 68.412,
    "alpha": 90.00,
    "beta": 91.21,
    "gamma": 90.00
  },
  "wavelengths": [1.03960],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.430,2.190],
    "number_observations": 90314,
    "number_observations_unique": 24030,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.178
      },
      {
        "type": "R(meas)",
        "value": 0.209
      },
      {
        "type": "R(pim)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 7.000
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 3.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.985
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.260,2.190],
      "number_observations": 7117,
      "number_observations_unique": 1961,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.175
        },
        {
          "type": "R(meas)",
          "value": 1.382
        },
        {
          "type": "R(pim)",
          "value": 0.720
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.370
        }
      ]
    },
    {
      "resolution_limits": [29.430,9.040],
      "number_observations": 1194,
      "number_observations_unique": 350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 17.400
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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