Data quality metrics extracted from 5ua3.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": "3974e630fe1a85883cef5e64bda788b5",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 30.103,
    "b": 33.100,
    "c": 33.282,
    "alpha": 64.65,
    "beta": 78.64,
    "gamma": 81.78
  },
  "wavelengths": [1.54187],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.3024,1.7963],
    "number_observations_unique": 9658,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 9
      },
      {
        "type": "Completeness",
        "value": 96
      },
      {
        "type": "Redundancy",
        "value": 3.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [20.3024,1.8800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 9.7
        },
        {
          "type": "Completeness",
          "value": 95.99
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [1.9100,1.7963],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.806
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 66.23
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [1.9700,1.8800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.684
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 92.72
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    }
  ]

}
  

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


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