Data quality metrics extracted from 4jeq.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": "f6c4e9d6436e88a2fb565b3a4c101ce9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 88.087,
    "b": 89.782,
    "c": 181.718,
    "alpha": 90.00,
    "beta": 101.61,
    "gamma": 90.00
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [89.78,2.3],
    "number_observations_unique": 122434,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 8.1
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 3.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.329,2.303],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 94
        }
      ]
    },
    {
      "resolution_limits": [2.356,2.329],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.385,2.356],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99
        }
      ]
    },
    {
      "resolution_limits": [2.415,2.385],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.447,2.415],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    }
  ]

}
  

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


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