Data quality metrics extracted from 3swk.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": "2d38ab258f866660ff84db0c8f51a75c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 40.15,
    "b": 54.46,
    "c": 44.09,
    "alpha": 90.00,
    "beta": 109.75,
    "gamma": 90.00
  },
  "wavelengths": [0.97895],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.3,1.700],
    "number_observations_unique": 36328,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 13.260
      },
      {
        "type": "Completeness",
        "value": 98.9
      },
      {
        "type": "Redundancy",
        "value": 4.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.800,1.700],
      "number_observations": 27144,
      "number_observations_unique": 5840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.778
        },
        {
          "type": "I/SigI",
          "value": 2.590
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 4.64
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.800],
      "number_observations": 30665,
      "number_observations_unique": 6148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.482
        },
        {
          "type": "I/SigI",
          "value": 4.230
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.080,1.930],
      "number_observations": 26514,
      "number_observations_unique": 5302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "I/SigI",
          "value": 7.360
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.080],
      "number_observations": 25358,
      "number_observations_unique": 5068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 11.870
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.280],
      "number_observations": 22926,
      "number_observations_unique": 4585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 16.100
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.550],
      "number_observations": 19633,
      "number_observations_unique": 3974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 20.530
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.290,2.940],
      "number_observations": 10200,
      "number_observations_unique": 2129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 24.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.060,3.290],
      "number_observations": 17960,
      "number_observations_unique": 3846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 29.970
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [34.3,5.060],
      "number_observations": 6635,
      "number_observations_unique": 1428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 32.060
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    }
  ]

}
  

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


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