Data quality metrics extracted from 4llh.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": "a74ecae572a121c03c8e1b992f90e9ee",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 115.47,
    "b": 129.69,
    "c": 164.65,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.04300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.33,2.8],
    "number_observations_unique": 48865,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.159
      },
      {
        "type": "I/SigI",
        "value": 12.47
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.04,2.8],
      "number_observations_unique": 380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 5.4
        }
      ]
    },
    {
      "resolution_limits": [3.78,3.04],
      "number_observations_unique": 3057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.622
        },
        {
          "type": "I/SigI",
          "value": 3.88
        }
      ]
    },
    {
      "resolution_limits": [5.12,3.78],
      "number_observations_unique": 3310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 9.90
        }
      ]
    },
    {
      "resolution_limits": [6.27,5.12],
      "number_observations_unique": 2431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 19.90
        }
      ]
    },
    {
      "resolution_limits": [8.87,6.27],
      "number_observations_unique": 1990,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 24.52
        }
      ]
    },
    {
      "resolution_limits": [12.5,8.87],
      "number_observations_unique": 1315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 37.32
        }
      ]
    }
  ]

}
  

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


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