Data quality metrics extracted from 4hbs.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": "f1826b7dfd589fc51e4830eeaaec2e0b",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 104.400,
    "b": 104.400,
    "c": 116.131,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91837,0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.857,2.80],
    "number_observations_unique": 18376,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.126
      },
      {
        "type": "I/SigI",
        "value": 10.640
      },
      {
        "type": "Completeness",
        "value": 99.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.900,2.800],
      "number_observations": 8710,
      "number_observations_unique": 1812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.906
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.900],
      "number_observations": 9295,
      "number_observations_unique": 1858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.672
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.020],
      "number_observations": 8375,
      "number_observations_unique": 1718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.486
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.150],
      "number_observations": 8750,
      "number_observations_unique": 1874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.320],
      "number_observations": 8970,
      "number_observations_unique": 1758,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.520],
      "number_observations": 9293,
      "number_observations_unique": 1819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [4.170,3.790],
      "number_observations": 8929,
      "number_observations_unique": 1847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 14.6
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.770,4.170],
      "number_observations": 9172,
      "number_observations_unique": 1868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 18.2
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [5.980,4.770],
      "number_observations": 9075,
      "number_observations_unique": 1835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 18.6
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [48.857,5.980],
      "number_observations": 9046,
      "number_observations_unique": 1987,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 21.1
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    }
  ]

}
  

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


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