Data quality metrics extracted from 3cxq.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": "4183f8b2c464c143f2584199333f9638",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 54.136,
    "b": 54.136,
    "c": 138.638,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [54.348,2.300],
    "number_observations_unique": 8884,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 90.380
      },
      {
        "type": "Redundancy",
        "value": 6.040
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.46,2.30],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 1.3
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.46],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.63],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [3.03,2.81],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 5.6
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.03],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 8.0
        }
      ]
    },
    {
      "resolution_limits": [3.87,3.35],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 10.6
        }
      ]
    },
    {
      "resolution_limits": [4.95,3.87],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 14.9
        }
      ]
    },
    {
      "resolution_limits": [54.35,4.95],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 16.4
        }
      ]
    }
  ]

}
  

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


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