Data quality metrics extracted from 6nal.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": "85e909768795e89d09689faa64b5ae7d",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 141.07,
    "b": 85.43,
    "c": 102.44,
    "alpha": 90.00,
    "beta": 101.05,
    "gamma": 90.00
  },
  "wavelengths": [0.95372,0.97902,0.97957],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.980,2.200],
    "number_observations": 2147128,
    "number_observations_unique": 61001,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.310
      },
      {
        "type": "R(meas)",
        "value": 0.314
      },
      {
        "type": "R(pim)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 11.400
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 35.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 4489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.589
        },
        {
          "type": "R(meas)",
          "value": 2.777
        },
        {
          "type": "R(pim)",
          "value": 1.001
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.358
        }
      ]
    },
    {
      "resolution_limits": [44.980,9.830],
      "number_observations_unique": 726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 42.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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