Data quality metrics extracted from 5qja.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": "0bf54625e3a85e295b7cd58caf13e344",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 49.437,
    "b": 59.840,
    "c": 80.189,
    "alpha": 79.33,
    "beta": 81.51,
    "gamma": 75.50
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [78.360,1.640],
    "number_observations": 176125,
    "number_observations_unique": 102140,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.026
      },
      {
        "type": "R(meas)",
        "value": 0.036
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 12.200
      },
      {
        "type": "Completeness",
        "value": 95.900
      },
      {
        "type": "Redundancy",
        "value": 1.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.680,1.640],
      "number_observations": 11333,
      "number_observations_unique": 7345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "R(meas)",
          "value": 0.576
        },
        {
          "type": "R(pim)",
          "value": 0.407
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 1.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.786
        }
      ]
    },
    {
      "resolution_limits": [78.360,7.330],
      "number_observations": 2150,
      "number_observations_unique": 1168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "R(meas)",
          "value": 0.017
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 47.600
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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