Data quality metrics extracted from 6c1a.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": "2c8ec332a63f158149c340dc313b3e71",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 36.533,
    "b": 39.875,
    "c": 105.151,
    "alpha": 83.97,
    "beta": 85.70,
    "gamma": 62.75
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.340,2.050],
    "number_observations": 69361,
    "number_observations_unique": 31675,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "R(meas)",
        "value": 0.090
      },
      {
        "type": "R(pim)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 9.600
      },
      {
        "type": "Completeness",
        "value": 96.200
      },
      {
        "type": "Redundancy",
        "value": 2.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.110,2.050],
      "number_observations": 5524,
      "number_observations_unique": 2520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.663
        },
        {
          "type": "R(meas)",
          "value": 0.895
        },
        {
          "type": "R(pim)",
          "value": 0.597
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.495
        }
      ]
    },
    {
      "resolution_limits": [35.340,8.940],
      "number_observations": 803,
      "number_observations_unique": 366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 30.400
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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