Data quality metrics extracted from 4xa2.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": "e1e19bb97b9e635b32fb811bc890b25d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 41.018,
    "b": 128.300,
    "c": 92.505,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.250,1.980],
    "number_observations": 362459,
    "number_observations_unique": 53332,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.232
      },
      {
        "type": "R(pim)",
        "value": 0.095
      },
      {
        "type": "I/SigI",
        "value": 12.300
      },
      {
        "type": "Completeness",
        "value": 79.700
      },
      {
        "type": "Redundancy",
        "value": 6.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.983
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.020,1.980],
      "number_observations": 2442,
      "number_observations_unique": 918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.552
        },
        {
          "type": "R(pim)",
          "value": 1.101
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 19.600
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.110
        }
      ]
    },
    {
      "resolution_limits": [46.250,9.050],
      "number_observations": 4820,
      "number_observations_unique": 725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 19.500
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.872
        }
      ]
    }
  ]

}
  

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


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