Data quality metrics extracted from 3shm.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": "9ca213d219defb44f7745edb0f17d578",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 258.357,
    "b": 258.357,
    "c": 612.966,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.672,3.019],
    "number_observations_unique": 68828,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "I/SigI",
        "value": 4.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.43,3.019],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "I/SigI",
          "value": 1.15
        }
      ]
    },
    {
      "resolution_limits": [4.33,3.43],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 3.45
        }
      ]
    },
    {
      "resolution_limits": [40.0,4.33],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 6.77
        }
      ]
    }
  ]

}
  

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


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