Data quality metrics extracted from 3bkk.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": "58c9c3081369e5a25b84c0949dfa65d8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 60.383,
    "b": 85.070,
    "c": 135.506,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.000,2.100],
    "number_observations_unique": 36183,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 7.100
      },
      {
        "type": "Completeness",
        "value": 87.100
      },
      {
        "type": "Redundancy",
        "value": 4.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.10],
      "number_observations_unique": 3048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "Completeness",
          "value": 74.00
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.18],
      "number_observations_unique": 3281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "Completeness",
          "value": 80.90
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.26],
      "number_observations_unique": 3375,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "Completeness",
          "value": 82.50
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.37],
      "number_observations_unique": 3465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "Completeness",
          "value": 84.50
        },
        {
          "type": "Redundancy",
          "value": 4.70
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.49],
      "number_observations_unique": 3476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 84.50
        },
        {
          "type": "Redundancy",
          "value": 4.70
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.65],
      "number_observations_unique": 3541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 85.60
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [3.14,2.85],
      "number_observations_unique": 3615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 87.30
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.14],
      "number_observations_unique": 3827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 91.90
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [4.52,3.59],
      "number_observations_unique": 4166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [43.00,4.52],
      "number_observations_unique": 4389,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 5.50
        }
      ]
    }
  ]

}
  

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


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