Data quality metrics extracted from 5s1e.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": "ac0c1530236853676dd91cc6dc6f3b6b",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.210,
    "b": 88.210,
    "c": 38.938,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91259],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [88.220,1.160],
    "number_observations": 605764,
    "number_observations_unique": 103966,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.123
      },
      {
        "type": "R(meas)",
        "value": 0.134
      },
      {
        "type": "R(pim)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 4.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 5.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.180,1.160],
      "number_observations": 20690,
      "number_observations_unique": 5129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.223
        },
        {
          "type": "R(meas)",
          "value": 2.551
        },
        {
          "type": "R(pim)",
          "value": 1.228
        },
        {
          "type": "I/SigI",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.374
        }
      ]
    },
    {
      "resolution_limits": [88.220,6.350],
      "number_observations": 4784,
      "number_observations_unique": 695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 14.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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