Data quality metrics extracted from 5q1r.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": "8733cdec4ca7f2b71244bae255da6985",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.947,
    "b": 56.977,
    "c": 115.025,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.760,1.490],
    "number_observations": 369008,
    "number_observations_unique": 56448,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "R(meas)",
        "value": 0.051
      },
      {
        "type": "R(pim)",
        "value": 0.020
      },
      {
        "type": "I/SigI",
        "value": 20.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.530,1.490],
      "number_observations": 24512,
      "number_observations_unique": 4004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.722
        },
        {
          "type": "R(meas)",
          "value": 0.789
        },
        {
          "type": "R(pim)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.780
        }
      ]
    },
    {
      "resolution_limits": [28.760,6.670],
      "number_observations": 4368,
      "number_observations_unique": 734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 65.800
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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