Data quality metrics extracted from 6s9v.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": "aa4e50c54a875b53129984bcf9ad50f0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 79.332,
    "b": 83.690,
    "c": 147.401,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.370,1.830],
    "number_observations": 461327,
    "number_observations_unique": 86925,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "R(meas)",
        "value": 0.081
      },
      {
        "type": "R(pim)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 12.700
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 5.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.860,1.830],
      "number_observations": 24229,
      "number_observations_unique": 4407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.671
        },
        {
          "type": "R(meas)",
          "value": 0.739
        },
        {
          "type": "R(pim)",
          "value": 0.304
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [45.370,9.850],
      "number_observations": 2855,
      "number_observations_unique": 609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 27.300
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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