Data quality metrics extracted from 4w4z.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": "443f5f31cb8ff33c54c134af6e07f35f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 37.220,
    "b": 127.190,
    "c": 84.599,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.830,2.410],
    "number_observations": 99518,
    "number_observations_unique": 27979,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 13.100
      },
      {
        "type": "Completeness",
        "value": 92.300
      },
      {
        "type": "Redundancy",
        "value": 3.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.510,2.410],
      "number_observations": 9181,
      "number_observations_unique": 2766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 4.800
        },
        {
          "type": "Completeness",
          "value": 80.600
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [50.830,8.690],
      "number_observations": 2456,
      "number_observations_unique": 665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 20.600
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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