Data quality metrics extracted from 6k3q.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": "6c3af67b44208294aa1f2be9625db099",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 58.952,
    "b": 148.479,
    "c": 64.478,
    "alpha": 90.00,
    "beta": 99.31,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.310,2.060],
    "number_observations": 471093,
    "number_observations_unique": 67423,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.155
      },
      {
        "type": "R(meas)",
        "value": 0.168
      },
      {
        "type": "R(pim)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 8.000
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 7.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.110,2.060],
      "number_observations": 29825,
      "number_observations_unique": 4352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.592
        },
        {
          "type": "R(meas)",
          "value": 1.720
        },
        {
          "type": "R(pim)",
          "value": 0.644
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.610
        }
      ]
    },
    {
      "resolution_limits": [48.310,9.650],
      "number_observations": 4627,
      "number_observations_unique": 681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 29.700
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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