Data quality metrics extracted from 2q1s.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": "921ccc4e3ad33af58415663450894bb1",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 83.186,
    "b": 77.875,
    "c": 59.411,
    "alpha": 90.00,
    "beta": 108.19,
    "gamma": 90.00
  },
  "wavelengths": [0.97700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.50],
    "number_observations_unique": 57271,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 29.5
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 4.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.53,1.50],
      "number_observations_unique": 2698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.658
        },
        {
          "type": "I/SigI",
          "value": 1.83
        },
        {
          "type": "Completeness",
          "value": 94.8
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    }
  ]

}
  

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


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