Data quality metrics extracted from 3gux.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": "1fb83bc91d71d451b0402c448721a305",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 42.62,
    "b": 49.06,
    "c": 281.36,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91162,0.97916],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.583,1.80],
    "number_observations_unique": 55944,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 12.890
      },
      {
        "type": "Completeness",
        "value": 98.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.80],
      "number_observations": 18585,
      "number_observations_unique": 9751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.497
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 98.00
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.86],
      "number_observations": 21559,
      "number_observations_unique": 11252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.94],
      "number_observations": 20470,
      "number_observations_unique": 10676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.03],
      "number_observations": 18848,
      "number_observations_unique": 9802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.13],
      "number_observations": 20857,
      "number_observations_unique": 10900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.27],
      "number_observations": 19678,
      "number_observations_unique": 10205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 8.7
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.44],
      "number_observations": 20722,
      "number_observations_unique": 10649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 12.1
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [3.07,2.69],
      "number_observations": 20052,
      "number_observations_unique": 10295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 17.9
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [3.87,3.07],
      "number_observations": 20565,
      "number_observations_unique": 10548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 29.9
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [28.583,3.87],
      "number_observations": 20401,
      "number_observations_unique": 10438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 42.0
        },
        {
          "type": "Completeness",
          "value": 97.80
        }
      ]
    }
  ]

}
  

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


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