Data quality metrics extracted from 3sgg.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": "0e222a4c2c7a42af91955330422de62a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 161.915,
    "b": 49.370,
    "c": 71.359,
    "alpha": 90.00,
    "beta": 114.45,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97941,0.97904],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.498,1.25],
    "number_observations_unique": 140636,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 10.500
      },
      {
        "type": "Completeness",
        "value": 97.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.290,1.250],
      "number_observations": 45480,
      "number_observations_unique": 24531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.501
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [1.350,1.290],
      "number_observations": 59200,
      "number_observations_unique": 31694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.350],
      "number_observations": 50009,
      "number_observations_unique": 26692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.410],
      "number_observations": 48597,
      "number_observations_unique": 25903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.480],
      "number_observations": 50713,
      "number_observations_unique": 26949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.570],
      "number_observations": 55860,
      "number_observations_unique": 29558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 7.2
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.700],
      "number_observations": 51238,
      "number_observations_unique": 27044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [2.140,1.870],
      "number_observations": 50546,
      "number_observations_unique": 26670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 17.6
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.140],
      "number_observations": 49837,
      "number_observations_unique": 26198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 24.3
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [28.498,2.690],
      "number_observations": 49752,
      "number_observations_unique": 25941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 32.0
        },
        {
          "type": "Completeness",
          "value": 92.500
        }
      ]
    }
  ]

}
  

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


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