Data quality metrics extracted from 4rau.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": "04f3901d8ab034706303c4ce43c9ff4f",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 161.424,
    "b": 171.873,
    "c": 208.159,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [2.07000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,3.74],
    "number_observations_unique": 60223,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 99.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.81,3.75],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.000
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 25.6
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.81],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.000
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 25.6
        }
      ]
    },
    {
      "resolution_limits": [3.96,3.88],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.965
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 25.5
        }
      ]
    },
    {
      "resolution_limits": [4.04,3.96],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.000
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 25.9
        }
      ]
    },
    {
      "resolution_limits": [4.13,4.04],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.765
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 26.2
        }
      ]
    },
    {
      "resolution_limits": [4.22,4.13],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.589
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 26.5
        }
      ]
    }
  ]

}
  

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


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