Data quality metrics extracted from 3uf4.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": "6a47f0a7d2b302fbc4e37c66d714b25c",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 138.22,
    "b": 35.96,
    "c": 43.96,
    "alpha": 90.00,
    "beta": 93.56,
    "gamma": 90.00
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.876,1.98],
    "number_observations_unique": 14960,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 15.730
      },
      {
        "type": "Completeness",
        "value": 97.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,1.980],
      "number_observations": 6306,
      "number_observations_unique": 1420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.811
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.050],
      "number_observations": 6356,
      "number_observations_unique": 1411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.535
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.130],
      "number_observations": 7506,
      "number_observations_unique": 1545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.230],
      "number_observations": 6548,
      "number_observations_unique": 1439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "I/SigI",
          "value": 5.2
        },
        {
          "type": "Completeness",
          "value": 93.400
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.350],
      "number_observations": 7045,
      "number_observations_unique": 1435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.490],
      "number_observations": 7381,
      "number_observations_unique": 1551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 10.1
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.690],
      "number_observations": 7421,
      "number_observations_unique": 1521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 16.1
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.380,2.960],
      "number_observations": 7152,
      "number_observations_unique": 1495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 27.2
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.380],
      "number_observations": 6611,
      "number_observations_unique": 1477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 37.1
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [43.876,4.250],
      "number_observations": 7413,
      "number_observations_unique": 1616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 42.5
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    }
  ]

}
  

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


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