Data quality metrics extracted from 4toa.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": "854c65bffadf34aa580550ff53ec1321",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 125.324,
    "b": 203.287,
    "c": 207.185,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.74013],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.360,1.950],
    "number_observations": 3760949,
    "number_observations_unique": 373157,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.140
      },
      {
        "type": "R(pim)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 14.700
      },
      {
        "type": "Completeness",
        "value": 97.700
      },
      {
        "type": "Redundancy",
        "value": 10.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.980,1.950],
      "number_observations": 138894,
      "number_observations_unique": 17142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.929
        },
        {
          "type": "R(pim)",
          "value": 0.336
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 91.500
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.712
        }
      ]
    },
    {
      "resolution_limits": [49.360,10.680],
      "number_observations": 25835,
      "number_observations_unique": 2566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 44.200
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}
  

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


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