Data quality metrics extracted from 3qkb.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": "58d69996e86e843f93017a34fb1a6e65",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 110.296,
    "b": 67.301,
    "c": 85.836,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91162,0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.727,2.73],
    "number_observations_unique": 17422,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.100
      },
      {
        "type": "I/SigI",
        "value": 10.920
      },
      {
        "type": "Completeness",
        "value": 98.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.830,2.730],
      "number_observations": 6530,
      "number_observations_unique": 1768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.757
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.830],
      "number_observations": 6146,
      "number_observations_unique": 1667,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.516
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.940],
      "number_observations": 6148,
      "number_observations_unique": 1674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.070],
      "number_observations": 6292,
      "number_observations_unique": 1707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.230],
      "number_observations": 6556,
      "number_observations_unique": 1782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.440],
      "number_observations": 6245,
      "number_observations_unique": 1704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 9.3
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.700],
      "number_observations": 6317,
      "number_observations_unique": 1737,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 13.5
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.070],
      "number_observations": 6309,
      "number_observations_unique": 1738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 18.8
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [5.840,4.650],
      "number_observations": 6423,
      "number_observations_unique": 1781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 20.5
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [47.727,5.840],
      "number_observations": 6490,
      "number_observations_unique": 1864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 24.8
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    }
  ]

}
  

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


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