Data quality metrics extracted from 5q1q.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": "8a906ba88876fee04c039904617add2c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 52.06,
    "b": 56.99,
    "c": 114.85,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [56.990,1.440],
    "number_observations": 406691,
    "number_observations_unique": 62718,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "R(pim)",
        "value": 0.030
      },
      {
        "type": "I/SigI",
        "value": 14.400
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.480,1.440],
      "number_observations": 26352,
      "number_observations_unique": 4589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.383
        },
        {
          "type": "R(meas)",
          "value": 1.522
        },
        {
          "type": "R(pim)",
          "value": 0.626
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.507
        }
      ]
    },
    {
      "resolution_limits": [56.990,6.440],
      "number_observations": 4902,
      "number_observations_unique": 812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 44.400
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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