Data quality metrics extracted from 3buj.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": "f068ce34380a2bd9e6756f42d4162492",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 71.202,
    "b": 71.202,
    "c": 204.451,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97550],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.000,2.470],
    "number_observations_unique": 19109,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 10.200
      },
      {
        "type": "Completeness",
        "value": 96.700
      },
      {
        "type": "Redundancy",
        "value": 25.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.56,2.47],
      "number_observations_unique": 1479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.475
        },
        {
          "type": "Completeness",
          "value": 77.00
        },
        {
          "type": "Redundancy",
          "value": 12.40
        }
      ]
    },
    {
      "resolution_limits": [2.66,2.56],
      "number_observations_unique": 1819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.463
        },
        {
          "type": "Completeness",
          "value": 94.90
        },
        {
          "type": "Redundancy",
          "value": 15.80
        }
      ]
    },
    {
      "resolution_limits": [2.78,2.66],
      "number_observations_unique": 1910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.409
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 23.00
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.78],
      "number_observations_unique": 1915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 27.80
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.93],
      "number_observations_unique": 1932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 28.90
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.11],
      "number_observations_unique": 1940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 28.80
        }
      ]
    },
    {
      "resolution_limits": [3.69,3.35],
      "number_observations_unique": 1957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 28.70
        }
      ]
    },
    {
      "resolution_limits": [4.22,3.69],
      "number_observations_unique": 1986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 28.30
        }
      ]
    },
    {
      "resolution_limits": [5.32,4.22],
      "number_observations_unique": 2005,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 27.90
        }
      ]
    },
    {
      "resolution_limits": [100.00,5.32],
      "number_observations_unique": 2166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 25.80
        }
      ]
    }
  ]

}
  

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


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