Data quality metrics extracted from 3d4e.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": "22bac7e8bae0e452d86cfb228e1e82a2",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 180.695,
    "b": 28.373,
    "c": 32.640,
    "alpha": 90.00,
    "beta": 90.01,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97932,0.97916],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.634,1.40],
    "number_observations_unique": 32922,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 12.900
      },
      {
        "type": "Completeness",
        "value": 99.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.45,1.40],
      "number_observations": 11443,
      "number_observations_unique": 3244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.501
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [1.51,1.45],
      "number_observations": 11778,
      "number_observations_unique": 3344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [1.58,1.51],
      "number_observations": 11677,
      "number_observations_unique": 3315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [1.66,1.58],
      "number_observations": 11168,
      "number_observations_unique": 3160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 6.3
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.66],
      "number_observations": 11114,
      "number_observations_unique": 3137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 8.4
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.76],
      "number_observations": 11971,
      "number_observations_unique": 3392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 12.1
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.09,1.90],
      "number_observations": 11476,
      "number_observations_unique": 3253,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 17.4
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.09],
      "number_observations": 11645,
      "number_observations_unique": 3325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 21.1
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [3.01,2.39],
      "number_observations": 11760,
      "number_observations_unique": 3333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 24.3
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [32.634,3.01],
      "number_observations": 11712,
      "number_observations_unique": 3419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 27.7
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    }
  ]

}
  

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


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