Data quality metrics extracted from 5ps4.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": "0aaf9841cfa773f4c336c8a51d9827d4",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.429,
    "b": 56.621,
    "c": 101.959,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.140,1.700],
    "number_observations": 239109,
    "number_observations_unique": 36051,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.059
      },
      {
        "type": "R(meas)",
        "value": 0.064
      },
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 20.300
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 6.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "number_observations": 17081,
      "number_observations_unique": 2545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.865
        },
        {
          "type": "R(meas)",
          "value": 0.936
        },
        {
          "type": "R(pim)",
          "value": 0.353
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.808
        }
      ]
    },
    {
      "resolution_limits": [29.140,7.590],
      "number_observations": 2875,
      "number_observations_unique": 478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "I/SigI",
          "value": 69.100
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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