Data quality metrics extracted from 7a2k.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": "04dab80dd669580c1b5501c6f35b0cf4",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 42.811,
    "b": 43.337,
    "c": 43.346,
    "alpha": 65.27,
    "beta": 83.42,
    "gamma": 83.39
  },
  "wavelengths": [0.97879],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.490,1.500],
    "number_observations_unique": 66932,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.020
      },
      {
        "type": "R(meas)",
        "value": 0.028
      },
      {
        "type": "R(pim)",
        "value": 0.020
      },
      {
        "type": "I/SigI",
        "value": 7.300
      },
      {
        "type": "Completeness",
        "value": 93.300
      },
      {
        "type": "Redundancy",
        "value": 1.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.530,1.500],
      "number_observations": 3756,
      "number_observations_unique": 2066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.398
        },
        {
          "type": "R(meas)",
          "value": 0.563
        },
        {
          "type": "R(pim)",
          "value": 0.398
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 93.400
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [19.490,8.220],
      "number_observations": 434,
      "number_observations_unique": 231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.014
        },
        {
          "type": "R(meas)",
          "value": 0.020
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 17.700
        },
        {
          "type": "Completeness",
          "value": 85.200
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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