Data quality metrics extracted from 4jek.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": "ad5df595be4ff13c50660ca7df2e9203",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 96.160,
    "b": 96.270,
    "c": 98.563,
    "alpha": 81.03,
    "beta": 67.57,
    "gamma": 85.84
  },
  "wavelengths": [1.00500,0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40,2.4],
    "number_observations_unique": 122302,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.49,2.4],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 95.9
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.49],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 96.1
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.59],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 96.5
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.70],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 97.0
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.85],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 96.8
        }
      ]
    },
    {
      "resolution_limits": [3.26,3.02],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 96.9
        }
      ]
    }
  ]

}
  

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


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