Data quality metrics extracted from 5r5l.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": "9eaa9ac90e73e61f53501c7e05b51bf1",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.71,
    "b": 52.16,
    "c": 101.89,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92819],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.710,1.630],
    "number_observations": 216893,
    "number_observations_unique": 33869,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "R(pim)",
        "value": 0.030
      },
      {
        "type": "I/SigI",
        "value": 13.700
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.670,1.630],
      "number_observations": 16023,
      "number_observations_unique": 2465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.920
        },
        {
          "type": "R(meas)",
          "value": 2.088
        },
        {
          "type": "R(pim)",
          "value": 0.813
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.448
        }
      ]
    },
    {
      "resolution_limits": [49.710,7.290],
      "number_observations": 2614,
      "number_observations_unique": 454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 53.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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