Data quality metrics extracted from 6pao.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": "c51bf27dd62805443bf110ad02da89b5",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 94.164,
    "b": 135.415,
    "c": 191.592,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320,0.97934],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.103,3.65],
    "number_observations_unique": 27912,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "R(meas)",
        "value": 0.080
      },
      {
        "type": "R(pim)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 14.33
      },
      {
        "type": "Completeness",
        "value": 97.77
      },
      {
        "type": "Redundancy",
        "value": 8.8
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.78,3.65],
      "number_observations_unique": 2712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.002
        },
        {
          "type": "R(meas)",
          "value": 2.146
        },
        {
          "type": "R(pim)",
          "value": 0.758
        },
        {
          "type": "I/SigI",
          "value": 1.11
        },
        {
          "type": "Completeness",
          "value": 97.54
        },
        {
          "type": "Redundancy",
          "value": 8.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.634
        }
      ]
    },
    {
      "resolution_limits": [4.21,3.90],
      "number_observations_unique": 4675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.852
        },
        {
          "type": "R(meas)",
          "value": 1.945
        },
        {
          "type": "R(pim)",
          "value": 0.590
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 10.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.586
        }
      ]
    }
  ]

}
  

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


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