Data quality metrics extracted from 6css.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": "0ed48422280a776dbd20c901a1af745d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 74.791,
    "b": 92.021,
    "c": 96.640,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97933],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [96.640,1.700],
    "number_observations": 507763,
    "number_observations_unique": 74006,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.224
      },
      {
        "type": "R(meas)",
        "value": 0.242
      },
      {
        "type": "R(pim)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.700],
      "number_observations": 24521,
      "number_observations_unique": 3865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.558
        },
        {
          "type": "R(meas)",
          "value": 1.700
        },
        {
          "type": "R(pim)",
          "value": 0.670
        },
        {
          "type": "I/SigI",
          "value": 3.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.605
        }
      ]
    },
    {
      "resolution_limits": [96.640,9.000],
      "number_observations": 3469,
      "number_observations_unique": 595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 13.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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