Data quality metrics extracted from 5s3m.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": "72aed460490a31c152303f7253c6ba02",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.789,
    "b": 88.789,
    "c": 39.375,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [88.850,1.260],
    "number_observations": 511941,
    "number_observations_unique": 83241,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.159
      },
      {
        "type": "R(meas)",
        "value": 0.173
      },
      {
        "type": "R(pim)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 3.700
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.280,1.260],
      "number_observations": 21602,
      "number_observations_unique": 4175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.461
        },
        {
          "type": "R(meas)",
          "value": 2.735
        },
        {
          "type": "R(pim)",
          "value": 1.177
        },
        {
          "type": "I/SigI",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.351
        }
      ]
    },
    {
      "resolution_limits": [88.850,6.790],
      "number_observations": 4015,
      "number_observations_unique": 597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 11.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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


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