Data quality metrics extracted from 5q45.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": "73d880415bf64c13f08f536143501179",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 52.24,
    "b": 57.55,
    "c": 115.42,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [57.550,1.640],
    "number_observations": 240879,
    "number_observations_unique": 40591,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.163
      },
      {
        "type": "R(meas)",
        "value": 0.181
      },
      {
        "type": "R(pim)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 10.700
      },
      {
        "type": "Completeness",
        "value": 93.400
      },
      {
        "type": "Redundancy",
        "value": 5.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.988
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.680,1.640],
      "number_observations": 20515,
      "number_observations_unique": 3181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.594
        },
        {
          "type": "R(meas)",
          "value": 1.735
        },
        {
          "type": "R(pim)",
          "value": 0.678
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.484
        }
      ]
    },
    {
      "resolution_limits": [57.550,7.330],
      "number_observations": 3499,
      "number_observations_unique": 581,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 50.700
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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