Data quality metrics extracted from 4rua.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": "a85d0adf46b4ab22e1a022d614163816",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 95.451,
    "b": 102.716,
    "c": 53.432,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07810],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,3.068],
    "number_observations_unique": 10134,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.112
      },
      {
        "type": "I/SigI",
        "value": 16.378
      },
      {
        "type": "Completeness",
        "value": 98.4
      },
      {
        "type": "Redundancy",
        "value": 6.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.15,3.10],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.680
        },
        {
          "type": "I/SigI",
          "value": 1.072
        },
        {
          "type": "Completeness",
          "value": 84.7
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    },
    {
      "resolution_limits": [3.21,3.15],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.608
        },
        {
          "type": "I/SigI",
          "value": 1.405
        },
        {
          "type": "Completeness",
          "value": 92.9
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [3.27,3.21],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.531
        },
        {
          "type": "I/SigI",
          "value": 1.907
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [3.34,3.27],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.476
        },
        {
          "type": "I/SigI",
          "value": 2.445
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 4.5
        }
      ]
    },
    {
      "resolution_limits": [3.41,3.34],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "I/SigI",
          "value": 3.214
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 5.2
        }
      ]
    },
    {
      "resolution_limits": [3.49,3.41],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.437
        },
        {
          "type": "I/SigI",
          "value": 3.628
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.9
        }
      ]
    }
  ]

}
  

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


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