Data quality metrics extracted from 4jnd.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": "0085a03ae1bbcf7f9ccac74df78da2c5",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 81.399,
    "b": 160.093,
    "c": 77.422,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.65],
    "number_observations_unique": 60652,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 4.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.71,1.65],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98.2
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.71],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.78],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.86],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.08,1.96],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.08],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    }
  ]

}
  

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


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