Data quality metrics extracted from 4xfz.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": "87c61e8907d987603339bd9f1eebce12",
  "space_group_name": "P 6",
  "unit_cell": {
    "a": 92.181,
    "b": 92.181,
    "c": 56.976,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00012],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.380,2.700],
    "number_observations": 85991,
    "number_observations_unique": 7709,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 24.400
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 11.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.830,2.700],
      "number_observations": 10420,
      "number_observations_unique": 975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.682
        },
        {
          "type": "R(pim)",
          "value": 0.535
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 10.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.714
        }
      ]
    },
    {
      "resolution_limits": [46.380,8.940],
      "number_observations": 2252,
      "number_observations_unique": 228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 74.200
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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