Data quality metrics extracted from 3i3s.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": "10afc02c555e757f0fd1d865f7199e4f",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 89.21,
    "b": 89.21,
    "c": 134.64,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.99980],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [99,1.360],
    "number_observations_unique": 44357,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 25.360
      },
      {
        "type": "Completeness",
        "value": 99.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.40,1.36],
      "number_observations": 16391,
      "number_observations_unique": 3653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [1.50,1.40],
      "number_observations": 61991,
      "number_observations_unique": 7537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [1.60,1.50],
      "number_observations": 48920,
      "number_observations_unique": 5792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 14.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.80,1.60],
      "number_observations": 68643,
      "number_observations_unique": 8071,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 22.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.00,1.80],
      "number_observations": 44198,
      "number_observations_unique": 5170,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 31.3
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.30,2.00],
      "number_observations": 40564,
      "number_observations_unique": 4798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 35.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.60,2.30],
      "number_observations": 23663,
      "number_observations_unique": 2849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 35.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.60],
      "number_observations": 18749,
      "number_observations_unique": 2226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 40.8
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.50,3.00],
      "number_observations": 13568,
      "number_observations_unique": 1567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 45.7
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.50],
      "number_observations": 12103,
      "number_observations_unique": 882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 61.2
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [5.00,4.00],
      "number_observations": 11977,
      "number_observations_unique": 873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 72.8
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [7.00,5.00],
      "number_observations": 4959,
      "number_observations_unique": 605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 71.3
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [10.00,7.00],
      "number_observations": 1753,
      "number_observations_unique": 230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 71.9
        },
        {
          "type": "Completeness",
          "value": 97.00
        }
      ]
    },
    {
      "resolution_limits": [15.00,10.00],
      "number_observations": 512,
      "number_observations_unique": 77,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 68.4
        },
        {
          "type": "Completeness",
          "value": 83.70
        }
      ]
    },
    {
      "resolution_limits": [25.00,15.00],
      "number_observations": 127,
      "number_observations_unique": 23,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 60.6
        },
        {
          "type": "Completeness",
          "value": 69.70
        }
      ]
    },
    {
      "resolution_limits": [99,25.00],
      "number_observations": 15,
      "number_observations_unique": 4,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 57.2
        },
        {
          "type": "Completeness",
          "value": 30.80
        }
      ]
    }
  ]

}
  

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


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