Data quality metrics extracted from 5ray.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": "8e1512d8d4b1edf5db33b96cfd7a684a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.860,
    "b": 93.620,
    "c": 93.661,
    "alpha": 90.00,
    "beta": 108.06,
    "gamma": 90.00
  },
  "wavelengths": [0.92819],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.430,1.630],
    "number_observations": 396605,
    "number_observations_unique": 116492,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "R(meas)",
        "value": 0.053
      },
      {
        "type": "R(pim)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 14.200
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.670,1.630],
      "number_observations": 29697,
      "number_observations_unique": 8695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.220
        },
        {
          "type": "R(meas)",
          "value": 1.450
        },
        {
          "type": "R(pim)",
          "value": 0.774
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.497
        }
      ]
    },
    {
      "resolution_limits": [47.430,7.290],
      "number_observations": 4973,
      "number_observations_unique": 1361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 62.400
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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