Data quality metrics extracted from 6pqs.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": "23e115c98f5a6d4ab891c427f17ea308",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.22,
    "b": 51.31,
    "c": 78.94,
    "alpha": 90.00,
    "beta": 92.12,
    "gamma": 90.00
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.190,1.600],
    "number_observations": 313675,
    "number_observations_unique": 45536,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.159
      },
      {
        "type": "R(meas)",
        "value": 0.172
      },
      {
        "type": "R(pim)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 10.300
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 6.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.630,1.600],
      "number_observations": 14181,
      "number_observations_unique": 2096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.492
        },
        {
          "type": "R(meas)",
          "value": 1.610
        },
        {
          "type": "R(pim)",
          "value": 0.597
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.460
        }
      ]
    },
    {
      "resolution_limits": [44.190,8.760],
      "number_observations": 1881,
      "number_observations_unique": 302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 36.100
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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