Data quality metrics extracted from 4rr2.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": "befd323b6aa26d5776e4cb87b31c7d80",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 86.195,
    "b": 88.899,
    "c": 94.682,
    "alpha": 93.82,
    "beta": 96.57,
    "gamma": 111.72
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.6],
    "number_observations_unique": 72404,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.04
      },
      {
        "type": "I/SigI",
        "value": 27.8
      },
      {
        "type": "Completeness",
        "value": 91.5
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.74,2.69],
      "number_observations_unique": 3645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 93.6
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.64],
      "number_observations_unique": 3732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.584
        },
        {
          "type": "I/SigI",
          "value": 1.63
        },
        {
          "type": "Completeness",
          "value": 93.2
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.60],
      "number_observations_unique": 3697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.653
        },
        {
          "type": "I/SigI",
          "value": 1.53
        },
        {
          "type": "Completeness",
          "value": 93.5
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    }
  ]

}
  

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


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