Data quality metrics extracted from 3bgu.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": "effb80ff4660a9cadd12e97ba334e42a",
  "space_group_name": "P 1 2 1",
  "unit_cell": {
    "a": 44.07,
    "b": 35.27,
    "c": 76.63,
    "alpha": 90.00,
    "beta": 104.09,
    "gamma": 90.00
  },
  "wavelengths": [0.95370,0.97980,0.97970],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.206,1.50],
    "number_observations_unique": 35092,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 11.240
      },
      {
        "type": "Completeness",
        "value": 91.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.50],
      "number_observations": 4605,
      "number_observations_unique": 4106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.397
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 61.10
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.55],
      "number_observations": 8520,
      "number_observations_unique": 6440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.353
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 79.50
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.62],
      "number_observations": 11722,
      "number_observations_unique": 6502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 95.60
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.69],
      "number_observations": 12791,
      "number_observations_unique": 6913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 96.20
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.78],
      "number_observations": 12661,
      "number_observations_unique": 6859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 96.70
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.89],
      "number_observations": 12984,
      "number_observations_unique": 7108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 96.90
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.04],
      "number_observations": 12194,
      "number_observations_unique": 6754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 13.6
        },
        {
          "type": "Completeness",
          "value": 96.90
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.24],
      "number_observations": 12455,
      "number_observations_unique": 6952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 17.3
        },
        {
          "type": "Completeness",
          "value": 97.40
        }
      ]
    },
    {
      "resolution_limits": [3.23,2.56],
      "number_observations": 12375,
      "number_observations_unique": 7049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 22.0
        },
        {
          "type": "Completeness",
          "value": 97.50
        }
      ]
    },
    {
      "resolution_limits": [27.206,3.23],
      "number_observations": 12240,
      "number_observations_unique": 6954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 29.3
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    }
  ]

}
  

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


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