Data quality metrics extracted from 5nq1.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": "830af0ef11bd2f95d83cc38717f49a83",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 59.388,
    "b": 60.288,
    "c": 65.645,
    "alpha": 81.24,
    "beta": 67.59,
    "gamma": 67.94
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.870,2.140],
    "number_observations": 79873,
    "number_observations_unique": 41686,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "R(meas)",
        "value": 0.172
      },
      {
        "type": "R(pim)",
        "value": 0.115
      },
      {
        "type": "I/SigI",
        "value": 3.400
      },
      {
        "type": "Completeness",
        "value": 96.900
      },
      {
        "type": "Redundancy",
        "value": 1.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.979
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.200,2.140],
      "number_observations": 5623,
      "number_observations_unique": 3024,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.669
        },
        {
          "type": "R(meas)",
          "value": 0.910
        },
        {
          "type": "R(pim)",
          "value": 0.614
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.522
        }
      ]
    },
    {
      "resolution_limits": [55.870,9.570],
      "number_observations": 1023,
      "number_observations_unique": 476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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