Data quality metrics extracted from 5d3k.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": "3e436469c91e6f0ef784e74bef7ffa01",
  "space_group_name": "P 3 2 1",
  "unit_cell": {
    "a": 112.92,
    "b": 112.92,
    "c": 42.97,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97957],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.960,1.700],
    "number_observations": 140978,
    "number_observations_unique": 34562,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.120
      },
      {
        "type": "R(meas)",
        "value": 0.136
      },
      {
        "type": "R(pim)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 7.300
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 4.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.790,1.700],
      "number_observations": 20318,
      "number_observations_unique": 5064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 2.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.774
        }
      ]
    },
    {
      "resolution_limits": [36.960,5.380],
      "number_observations": 4550,
      "number_observations_unique": 1076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 13.400
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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


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