Data quality metrics extracted from 5s48.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": "8f125f01e3a8cbbac94b89c70db41f0c",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.107,
    "b": 88.107,
    "c": 38.772,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91188],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [88.130,1.040],
    "number_observations": 713736,
    "number_observations_unique": 138863,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.147
      },
      {
        "type": "R(meas)",
        "value": 0.161
      },
      {
        "type": "R(pim)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 3.100
      },
      {
        "type": "Completeness",
        "value": 96.900
      },
      {
        "type": "Redundancy",
        "value": 5.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.060,1.040],
      "number_observations": 10271,
      "number_observations_unique": 4895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.827
        },
        {
          "type": "R(meas)",
          "value": 2.317
        },
        {
          "type": "R(pim)",
          "value": 1.393
        },
        {
          "type": "I/SigI",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 69.600
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.322
        }
      ]
    },
    {
      "resolution_limits": [88.130,5.690],
      "number_observations": 6425,
      "number_observations_unique": 954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 10.300
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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