Data quality metrics extracted from 4wwr.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": "5641c029a96ca23ce04d53bfafd0f5a9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 47.235,
    "b": 56.494,
    "c": 75.545,
    "alpha": 90.00,
    "beta": 96.23,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.650,2.000],
    "number_observations": 78055,
    "number_observations_unique": 26499,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 13.900
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 2.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "number_observations": 5819,
      "number_observations_unique": 1948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.813
        },
        {
          "type": "R(pim)",
          "value": 0.565
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.620
        }
      ]
    },
    {
      "resolution_limits": [19.650,8.940],
      "number_observations": 818,
      "number_observations_unique": 294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.013
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "I/SigI",
          "value": 49.600
        },
        {
          "type": "Completeness",
          "value": 88.700
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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