Data quality metrics extracted from 5s20.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": "6c9dc83533553a1f7064ea4c1500e190",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.204,
    "b": 88.204,
    "c": 39.062,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91258],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.370,1.030],
    "number_observations": 745059,
    "number_observations_unique": 143640,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "R(meas)",
        "value": 0.083
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 8.000
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 5.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.050,1.030],
      "number_observations": 9927,
      "number_observations_unique": 4920,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.810
        },
        {
          "type": "R(meas)",
          "value": 2.330
        },
        {
          "type": "R(pim)",
          "value": 1.440
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 67.600
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.379
        }
      ]
    },
    {
      "resolution_limits": [62.370,5.640],
      "number_observations": 6611,
      "number_observations_unique": 979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 33.300
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}
  

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


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