Data quality metrics extracted from 8a3j.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": "986f48ecd631a99152261e107fe7d290",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 27.660,
    "b": 63.160,
    "c": 47.301,
    "alpha": 90.00,
    "beta": 91.68,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.850,2.100],
    "number_observations": 64760,
    "number_observations_unique": 9443,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.249
      },
      {
        "type": "R(meas)",
        "value": 0.270
      },
      {
        "type": "R(pim)",
        "value": 0.103
      },
      {
        "type": "I/SigI",
        "value": 4.800
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 6.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.984
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.160,2.100],
      "number_observations": 5382,
      "number_observations_unique": 768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.100
        },
        {
          "type": "R(meas)",
          "value": 1.187
        },
        {
          "type": "R(pim)",
          "value": 0.444
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.806
        }
      ]
    },
    {
      "resolution_limits": [37.850,8.910],
      "number_observations": 809,
      "number_observations_unique": 131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 9.300
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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


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