Data quality metrics extracted from 5smb.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": "59a7d1f3d6b45e6638edc8ed78570215",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 67.708,
    "b": 67.898,
    "c": 138.629,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91788],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [138.630,2.180],
    "number_observations": 228987,
    "number_observations_unique": 34050,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.305
      },
      {
        "type": "R(meas)",
        "value": 0.331
      },
      {
        "type": "R(pim)",
        "value": 0.127
      },
      {
        "type": "I/SigI",
        "value": 5.400
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.967
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.250,2.180],
      "number_observations": 21193,
      "number_observations_unique": 3014,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.264
        },
        {
          "type": "R(meas)",
          "value": 3.523
        },
        {
          "type": "R(pim)",
          "value": 1.317
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.399
        }
      ]
    },
    {
      "resolution_limits": [138.630,8.720],
      "number_observations": 3549,
      "number_observations_unique": 630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 35.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.878
        }
      ]
    }
  ]

}
  

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


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