Data quality metrics extracted from 4dwh.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": "1c2a9f3a0a7c8cb99a5d0315277f4c60",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 122.37,
    "b": 48.81,
    "c": 113.48,
    "alpha": 90.0,
    "beta": 98.9,
    "gamma": 90.0
  },
  "wavelengths": [0.99986],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.26,2.500],
    "number_observations_unique": 23307,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.203
      },
      {
        "type": "I/SigI",
        "value": 12.050
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 13.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.800,2.500],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.856
        },
        {
          "type": "I/SigI",
          "value": 3.480
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.6
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.518
        },
        {
          "type": "I/SigI",
          "value": 5.290
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "I/SigI",
          "value": 9.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 16.810
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 23.850
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 21.710
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 26.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 38.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [25.000,20.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 37.420
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [45.26,25.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 37.660
        },
        {
          "type": "Completeness",
          "value": 83.900
        }
      ]
    }
  ]

}
  

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


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