Data quality metrics extracted from 8to3.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": "aa9a3982f2862d9791cd773c4a0a7b17",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 56.999,
    "b": 73.369,
    "c": 150.591,
    "alpha": 90.0,
    "beta": 99.6,
    "gamma": 90.0
  },
  "wavelengths": [0.97927],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [56.20,2.49],
    "number_observations_unique": 42889,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.191
      },
      {
        "type": "R(meas)",
        "value": 0.207
      },
      {
        "type": "R(pim)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 6.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.986
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.500],
      "number_observations": 28408,
      "number_observations_unique": 4473,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.348
        },
        {
          "type": "R(meas)",
          "value": 1.472
        },
        {
          "type": "R(pim)",
          "value": 0.584
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.669
        }
      ]
    },
    {
      "resolution_limits": [55.830,9.350],
      "number_observations": 5822,
      "number_observations_unique": 867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 13.800
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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


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