Data quality metrics extracted from 5q4o.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": "809404e9528b50c278c443ee01ff08f5",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.86,
    "b": 57.35,
    "c": 115.14,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.570,1.830],
    "number_observations": 192862,
    "number_observations_unique": 31025,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.203
      },
      {
        "type": "R(meas)",
        "value": 0.223
      },
      {
        "type": "R(pim)",
        "value": 0.090
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.880,1.830],
      "number_observations": 15312,
      "number_observations_unique": 2255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.067
        },
        {
          "type": "R(meas)",
          "value": 2.239
        },
        {
          "type": "R(pim)",
          "value": 0.852
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.544
        }
      ]
    },
    {
      "resolution_limits": [57.570,8.180],
      "number_observations": 2430,
      "number_observations_unique": 419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 40.800
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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