Data quality metrics extracted from 5qsh.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": "b7a6f068fbab0ef3e8403c1100fb0c1b",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 99.38,
    "b": 99.38,
    "c": 99.29,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.990,1.850],
    "number_observations": 157965,
    "number_observations_unique": 16263,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.113
      },
      {
        "type": "R(meas)",
        "value": 0.119
      },
      {
        "type": "R(pim)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 11.800
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 9.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 12059,
      "number_observations_unique": 1191,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.654
        },
        {
          "type": "R(meas)",
          "value": 1.743
        },
        {
          "type": "R(pim)",
          "value": 0.546
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.628
        }
      ]
    },
    {
      "resolution_limits": [42.990,8.270],
      "number_observations": 1871,
      "number_observations_unique": 206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 49.200
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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