Data quality metrics extracted from 3l6h.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": "2f3457d8f2cb2bdbc7c24428af3ae7db",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 111.706,
    "b": 111.706,
    "c": 151.728,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.87200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46,2.200],
    "number_observations_unique": 16390,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "I/SigI",
        "value": 10.710
      },
      {
        "type": "Completeness",
        "value": 97.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.33,2.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.666
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 96.10
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.33],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.473
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.49],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [2.95,2.69],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 97.80
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.95],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 11.5
        },
        {
          "type": "Completeness",
          "value": 97.50
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.29],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 17.6
        },
        {
          "type": "Completeness",
          "value": 96.90
        }
      ]
    },
    {
      "resolution_limits": [4.65,3.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 23.5
        },
        {
          "type": "Completeness",
          "value": 96.60
        }
      ]
    },
    {
      "resolution_limits": [6.54,4.65],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 24.8
        },
        {
          "type": "Completeness",
          "value": 96.60
        }
      ]
    },
    {
      "resolution_limits": [46,6.54],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 28.7
        },
        {
          "type": "Completeness",
          "value": 95.10
        }
      ]
    }
  ]

}
  

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


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