Data quality metrics extracted from 3smn.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": "2c2f2ccd816b75909b7e8ff4e946936b",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 82.20,
    "b": 111.96,
    "c": 62.66,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.51480],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.6,2.000],
    "number_observations_unique": 19540,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 20.450
      },
      {
        "type": "Completeness",
        "value": 98.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.100,2.000],
      "number_observations": 10410,
      "number_observations_unique": 2576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 8.560
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.100],
      "number_observations": 8692,
      "number_observations_unique": 2150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 10.800
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.200],
      "number_observations": 18648,
      "number_observations_unique": 4614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 14.590
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.500],
      "number_observations": 17047,
      "number_observations_unique": 4208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 19.850
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.000],
      "number_observations": 8775,
      "number_observations_unique": 2175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 29.020
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "number_observations": 4963,
      "number_observations_unique": 1234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 35.770
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 7155,
      "number_observations_unique": 1797,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 36.360
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "number_observations": 2379,
      "number_observations_unique": 625,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 37.950
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [20.00,10.000],
      "number_observations": 561,
      "number_observations_unique": 161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 43.910
        },
        {
          "type": "Completeness",
          "value": 83.900
        }
      ]
    }
  ]

}
  

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


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