Data quality metrics extracted from 7nit.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": "f9022ddcfcb3c0bb29985e61a70a1f3f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 116.947,
    "b": 130.042,
    "c": 200.580,
    "alpha": 86.991,
    "beta": 84.830,
    "gamma": 83.788
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [199.58,2.89],
    "number_observations_unique": 252478,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "R(meas)",
        "value": 0.123
      },
      {
        "type": "R(pim)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 4.9
      },
      {
        "type": "Completeness",
        "value": 96.2
      },
      {
        "type": "Redundancy",
        "value": 3.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [199.58,15.82],
      "number_observations_unique": 5108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 15.7
        },
        {
          "type": "Completeness",
          "value": 90.6
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.94,2.89],
      "number_observations_unique": 12811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.514
        },
        {
          "type": "R(meas)",
          "value": 2.141
        },
        {
          "type": "R(pim)",
          "value": 1.514
        },
        {
          "type": "I/SigI",
          "value": 0.5
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.355
        }
      ]
    }
  ]

}
  

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


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