Data quality metrics extracted from 5uu3.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": "8ca22a132d1584f5f235e85af3b3412f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 40.599,
    "b": 47.425,
    "c": 78.705,
    "alpha": 89.96,
    "beta": 89.93,
    "gamma": 73.41
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.350,1.720],
    "number_observations": 298388,
    "number_observations_unique": 49838,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.102
      },
      {
        "type": "R(meas)",
        "value": 0.111
      },
      {
        "type": "R(pim)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 5.300
      },
      {
        "type": "Completeness",
        "value": 83.600
      },
      {
        "type": "Redundancy",
        "value": 6.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.760,1.720],
      "number_observations": 5064,
      "number_observations_unique": 1115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.725
        },
        {
          "type": "R(meas)",
          "value": 4.126
        },
        {
          "type": "R(pim)",
          "value": 1.757
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 32.200
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.804
        }
      ]
    },
    {
      "resolution_limits": [39.350,8.780],
      "number_observations": 2520,
      "number_observations_unique": 401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 20.200
        },
        {
          "type": "Completeness",
          "value": 90.100
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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