Data quality metrics extracted from 8a3n.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": "a846c292201b7ccee62b8e477d3e83ab",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.383,
    "b": 100.969,
    "c": 66.681,
    "alpha": 90.00,
    "beta": 106.78,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [63.840,2.000],
    "number_observations_unique": 46753,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.172
      },
      {
        "type": "R(meas)",
        "value": 0.188
      },
      {
        "type": "R(pim)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 9.800
      },
      {
        "type": "Completeness",
        "value": 98.700
      },
      {
        "type": "Redundancy",
        "value": 6.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.986
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "number_observations": 22122,
      "number_observations_unique": 3406,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.946
        },
        {
          "type": "R(meas)",
          "value": 1.032
        },
        {
          "type": "R(pim)",
          "value": 0.409
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.648
        }
      ]
    },
    {
      "resolution_limits": [63.840,8.940],
      "number_observations": 3050,
      "number_observations_unique": 539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 17.300
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    }
  ]

}
  

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


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