Data quality metrics extracted from 7f44.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": "c6015dd44c347556e679614f3ac24724",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 76.500,
    "b": 76.500,
    "c": 99.725,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.7,2.120],
    "number_observations_unique": 17427,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "R(meas)",
        "value": 0.051
      },
      {
        "type": "R(pim)",
        "value": 0.015
      },
      {
        "type": "I/SigI",
        "value": 22.300
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 11.100
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.190,2.120],
      "number_observations": 18674,
      "number_observations_unique": 1663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.877
        },
        {
          "type": "R(meas)",
          "value": 3.015
        },
        {
          "type": "R(pim)",
          "value": 0.890
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 11.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.412
        }
      ]
    },
    {
      "resolution_limits": [47.550,8.210],
      "number_observations": 3143,
      "number_observations_unique": 363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "I/SigI",
          "value": 71.700
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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