Data quality metrics extracted from 4ddf.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": "5f92d93e161cee9d21d379130491591d",
  "space_group_name": "P 4",
  "unit_cell": {
    "a": 169.46,
    "b": 169.46,
    "c": 119.93,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92010],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.8,3.15],
    "number_observations_unique": 57838,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "I/SigI",
        "value": 8.74
      },
      {
        "type": "Completeness",
        "value": 98.3
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.23,3.15],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.576
        },
        {
          "type": "I/SigI",
          "value": 1.55
        },
        {
          "type": "Completeness",
          "value": 92.1
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.23],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.459
        },
        {
          "type": "I/SigI",
          "value": 2.11
        },
        {
          "type": "Completeness",
          "value": 93.1
        }
      ]
    },
    {
      "resolution_limits": [3.42,3.32],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.448
        },
        {
          "type": "I/SigI",
          "value": 2.80
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [3.52,3.42],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.372
        },
        {
          "type": "I/SigI",
          "value": 3.42
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.52],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 4.69
        },
        {
          "type": "Completeness",
          "value": 99.6
        }
      ]
    },
    {
      "resolution_limits": [3.77,3.64],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 5.62
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    }
  ]

}
  

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


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