Data quality metrics extracted from 4wq2.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": "a2ae6e4cfa8404c1743b085d973f6a15",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 49.72,
    "b": 78.43,
    "c": 56.30,
    "alpha": 90.00,
    "beta": 91.12,
    "gamma": 90.00
  },
  "wavelengths": [0.97600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.990,1.640],
    "number_observations": 190491,
    "number_observations_unique": 51550,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "R(pim)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 16.100
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 3.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.680,1.640],
      "number_observations": 13583,
      "number_observations_unique": 3749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "R(pim)",
          "value": 0.547
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.666
        }
      ]
    },
    {
      "resolution_limits": [41.990,7.330],
      "number_observations": 1934,
      "number_observations_unique": 562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 40.200
        },
        {
          "type": "Completeness",
          "value": 89.500
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}
  

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


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