Data quality metrics extracted from 5neg.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": "f16bad4def6a3ac2ae3b1592b463ca72",
  "space_group_name": "P 1 2 1",
  "unit_cell": {
    "a": 34.81,
    "b": 44.36,
    "c": 72.47,
    "alpha": 90.00,
    "beta": 96.56,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.3862,1.29],
    "number_observations_unique": 53114,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.156
      },
      {
        "type": "I/SigI",
        "value": 6.76
      },
      {
        "type": "Completeness",
        "value": 95.9
      },
      {
        "type": "Redundancy",
        "value": 4.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.39,1.29],
      "number_observations_unique": 9979,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.764
        },
        {
          "type": "I/SigI",
          "value": 1.94
        },
        {
          "type": "Completeness",
          "value": 90.5
        },
        {
          "type": "Redundancy",
          "value": 2.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.656
        }
      ]
    }
  ]

}
  

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


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