Data quality metrics extracted from 5h8o.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": "762b8f523e72380f23b22f6b8af9fbcc",
  "space_group_name": "P 1 2 1",
  "unit_cell": {
    "a": 53.625,
    "b": 30.996,
    "c": 79.244,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [79.240,4.200],
    "number_observations": 12955,
    "number_observations_unique": 2025,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.824
      },
      {
        "type": "R(pim)",
        "value": 0.349
      },
      {
        "type": "I/SigI",
        "value": 2.100
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 6.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.736
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.430,4.200],
      "number_observations": 1967,
      "number_observations_unique": 294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.158
        },
        {
          "type": "R(pim)",
          "value": 0.477
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.638
        }
      ]
    },
    {
      "resolution_limits": [79.240,13.280],
      "number_observations": 463,
      "number_observations_unique": 78,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    }
  ]

}
  

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


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