Data quality metrics extracted from 3buw.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": "b2887ddbacfbf33404863a71e62e6f8c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 63.793,
    "b": 104.809,
    "c": 52.778,
    "alpha": 90.00,
    "beta": 89.83,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,1.450],
    "number_observations_unique": 113559,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 9.000
      },
      {
        "type": "Completeness",
        "value": 92.700
      },
      {
        "type": "Redundancy",
        "value": 5.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.50,1.45],
      "number_observations_unique": 8058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 66.00
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [1.56,1.50],
      "number_observations_unique": 9429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "Completeness",
          "value": 77.20
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [1.63,1.56],
      "number_observations_unique": 10836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "Completeness",
          "value": 88.70
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [1.72,1.63],
      "number_observations_unique": 11816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "Completeness",
          "value": 96.70
        },
        {
          "type": "Redundancy",
          "value": 5.10
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.72],
      "number_observations_unique": 12146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 5.80
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.83],
      "number_observations_unique": 12168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    },
    {
      "resolution_limits": [2.17,1.97],
      "number_observations_unique": 12215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.17],
      "number_observations_unique": 12274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 6.90
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.48],
      "number_observations_unique": 12275,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [40.00,3.12],
      "number_observations_unique": 12342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    }
  ]

}
  

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


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