Data quality metrics extracted from 5s36.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": "26de27aeb146709a8caeaa3a6f3513a5",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.150,
    "b": 88.150,
    "c": 39.124,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.080,1.060],
    "number_observations": 774123,
    "number_observations_unique": 136126,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "R(meas)",
        "value": 0.086
      },
      {
        "type": "R(pim)",
        "value": 0.034
      },
      {
        "type": "I/SigI",
        "value": 8.000
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 5.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.110,1.060],
      "number_observations": 66052,
      "number_observations_unique": 19227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.283
        },
        {
          "type": "R(meas)",
          "value": 2.692
        },
        {
          "type": "R(pim)",
          "value": 1.384
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.491
        }
      ]
    },
    {
      "resolution_limits": [44.080,3.340],
      "number_observations": 29486,
      "number_observations_unique": 4517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 30.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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