Data quality metrics extracted from 5cde.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": "b1ee9e5287f14effa508da15e7b46bbd",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 81.088,
    "b": 101.947,
    "c": 111.509,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.28225],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.360,1.850],
    "number_observations": 539390,
    "number_observations_unique": 77891,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "R(pim)",
        "value": 0.030
      },
      {
        "type": "I/SigI",
        "value": 20.100
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 6.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.890,1.850],
      "number_observations": 19647,
      "number_observations_unique": 3589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.686
        },
        {
          "type": "R(pim)",
          "value": 0.319
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 79.800
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.800
        }
      ]
    },
    {
      "resolution_limits": [46.360,9.430],
      "number_observations": 4027,
      "number_observations_unique": 681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 54.000
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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