Data quality metrics extracted from 7ik3.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": "f95a357170acd405f4b6ca2c783bca98",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 37.317,
    "b": 33.628,
    "c": 60.369,
    "alpha": 90.00,
    "beta": 95.69,
    "gamma": 90.00
  },
  "wavelengths": [0.92204],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.630,1.290],
    "number_observations": 201635,
    "number_observations_unique": 35712,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "R(meas)",
        "value": 0.096
      },
      {
        "type": "R(pim)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 6.100
      },
      {
        "type": "Completeness",
        "value": 94.100
      },
      {
        "type": "Redundancy",
        "value": 5.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.310,1.290],
      "number_observations": 2661,
      "number_observations_unique": 981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.539
        },
        {
          "type": "R(meas)",
          "value": 1.920
        },
        {
          "type": "R(pim)",
          "value": 1.115
        },
        {
          "type": "I/SigI",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 53.700
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.190
        }
      ]
    },
    {
      "resolution_limits": [33.630,7.060],
      "number_observations": 1503,
      "number_observations_unique": 259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 43.000
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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