Data quality metrics extracted from 5ubj.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": "ca73c7149f2ab7fa66f50fec709a9619",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.562,
    "b": 57.529,
    "c": 49.371,
    "alpha": 90.00,
    "beta": 104.98,
    "gamma": 90.00
  },
  "wavelengths": [1.45860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.120,1.700],
    "number_observations": 72250,
    "number_observations_unique": 24535,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "R(meas)",
        "value": 0.065
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 14.700
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 2.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.700],
      "number_observations": 2502,
      "number_observations_unique": 1177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.635
        },
        {
          "type": "R(meas)",
          "value": 0.834
        },
        {
          "type": "R(pim)",
          "value": 0.534
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 88.900
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.682
        }
      ]
    },
    {
      "resolution_limits": [41.120,9.000],
      "number_observations": 513,
      "number_observations_unique": 178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 39.700
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    }
  ]

}
  

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


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