Data quality metrics extracted from 5pq4.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": "80bc50b28ab04063e24a4cbc7e92c9a8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.09,
    "b": 56.35,
    "c": 101.61,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.8600,1.630],
    "number_observations": 260718,
    "number_observations_unique": 39678,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "R(meas)",
        "value": 0.052
      },
      {
        "type": "R(pim)",
        "value": 0.020
      },
      {
        "type": "I/SigI",
        "value": 23.400
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 6.600
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.670,1.630],
      "number_observations": 16477,
      "number_observations_unique": 2788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.716
        },
        {
          "type": "R(meas)",
          "value": 0.785
        },
        {
          "type": "R(pim)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.838
        }
      ]
    },
    {
      "resolution_limits": [55.090,7.290],
      "number_observations": 3233,
      "number_observations_unique": 527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "I/SigI",
          "value": 79.700
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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