Data quality metrics extracted from 3qjc.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": "202bbf30a4526dc6ab37cc510ac96a7b",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 53.3,
    "b": 53.3,
    "c": 192.7,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [51.371,2.00],
    "number_observations_unique": 18799,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 7.7
      },
      {
        "type": "Completeness",
        "value": 95.4
      },
      {
        "type": "Redundancy",
        "value": 4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 97.4
        },
        {
          "type": "Redundancy",
          "value": 4
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 97.9
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 97.6
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 97.7
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 97.8
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 94.9
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.42],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 91.6
        }
      ]
    },
    {
      "resolution_limits": [51.34,4.31],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 84.2
        }
      ]
    }
  ]

}
  

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


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