Data quality metrics extracted from 4xyp.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": "702a955314ab85f2426b5ac23aa253c9",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 42.874,
    "b": 42.874,
    "c": 232.245,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.710,2.100],
    "number_observations": 23796,
    "number_observations_unique": 5037,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "R(pim)",
        "value": 0.032
      },
      {
        "type": "I/SigI",
        "value": 13.700
      },
      {
        "type": "Completeness",
        "value": 97.600
      },
      {
        "type": "Redundancy",
        "value": 4.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.160,2.100],
      "number_observations": 1453,
      "number_observations_unique": 361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "R(pim)",
          "value": 0.247
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 88.600
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.833
        }
      ]
    },
    {
      "resolution_limits": [38.710,8.920],
      "number_observations": 325,
      "number_observations_unique": 87,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 27.800
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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