Data quality metrics extracted from 7htp.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": "32e2e53b81a916fd539a76c3e5964fbd",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 98.721,
    "b": 98.750,
    "c": 128.624,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92124],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [78.32,1.86],
    "number_observations": 722463,
    "number_observations_unique": 52880,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.194
      },
      {
        "type": "R(meas)",
        "value": 0.202
      },
      {
        "type": "R(pim)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 6.7
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 13.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.86],
      "number_observations": 41115,
      "number_observations_unique": 3158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.169
        },
        {
          "type": "R(meas)",
          "value": 3.298
        },
        {
          "type": "R(pim)",
          "value": 0.909
        },
        {
          "type": "I/SigI",
          "value": 0.4
        },
        {
          "type": "Redundancy",
          "value": 13.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.338
        }
      ]
    }
  ]

}
  

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


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