Data quality metrics extracted from 7psx.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": "1f22ea2becc4e8e5c3f1929ff84e3a46",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 38.153,
    "b": 55.541,
    "c": 101.080,
    "alpha": 88.02,
    "beta": 81.46,
    "gamma": 84.94
  },
  "wavelengths": [0.97242],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.850,1.970],
    "number_observations": 222658,
    "number_observations_unique": 55783,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.284
      },
      {
        "type": "R(meas)",
        "value": 0.326
      },
      {
        "type": "R(pim)",
        "value": 0.158
      },
      {
        "type": "I/SigI",
        "value": 2.400
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 4.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.970
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.020,1.970],
      "number_observations": 10142,
      "number_observations_unique": 3147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.776
        },
        {
          "type": "R(meas)",
          "value": 6.922
        },
        {
          "type": "R(pim)",
          "value": 3.728
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 77.700
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.074
        }
      ]
    },
    {
      "resolution_limits": [48.850,9.050],
      "number_observations": 2340,
      "number_observations_unique": 575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.184
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    }
  ]

}
  

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


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