Data quality metrics extracted from 3si2.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": "af801881bac622d09b5745453bfa6697",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 41.76,
    "b": 83.06,
    "c": 95.71,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,1.80],
    "number_observations_unique": 31576,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "I/SigI",
        "value": 13.3
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 5.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.800],
      "number_observations": 26654,
      "number_observations_unique": 4679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.819
        },
        {
          "type": "I/SigI",
          "value": 2.330
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.900],
      "number_observations": 21529,
      "number_observations_unique": 3743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.521
        },
        {
          "type": "I/SigI",
          "value": 3.580
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.000],
      "number_observations": 17660,
      "number_observations_unique": 3092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.370
        },
        {
          "type": "I/SigI",
          "value": 5.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.100],
      "number_observations": 14778,
      "number_observations_unique": 2583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "I/SigI",
          "value": 6.530
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.200],
      "number_observations": 42685,
      "number_observations_unique": 7457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 11.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.660],
      "number_observations": 21380,
      "number_observations_unique": 3739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 19.710
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.120],
      "number_observations": 11786,
      "number_observations_unique": 2088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 27.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.580],
      "number_observations": 6990,
      "number_observations_unique": 1250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 32.910
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.040],
      "number_observations": 4426,
      "number_observations_unique": 796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 36.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [10.000,4.500],
      "number_observations": 10596,
      "number_observations_unique": 1965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 36.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "number_observations": 804,
      "number_observations_unique": 184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 37.400
        },
        {
          "type": "Completeness",
          "value": 93.400
        }
      ]
    },
    {
      "resolution_limits": [30.000,20.000],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [30,30.000],
      "quality_factors": [

      ]
    }
  ]

}
  

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


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