Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 5hgx.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": "9b96aeddc8402059cce29c3c51910cbe",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 101.148,
    "b": 184.556,
    "c": 98.848,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,1.090],
    "number_observations": 1797707,
    "number_observations_unique": 380091,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 14.800
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 4.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.130,1.090],
      "number_observations_unique": 37212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.513
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [1.170,1.130],
      "number_observations_unique": 37896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.362
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [1.230,1.170],
      "number_observations_unique": 37963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.230],
      "number_observations_unique": 38049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [1.370,1.290],
      "number_observations_unique": 38086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.370],
      "number_observations_unique": 38098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.480],
      "number_observations_unique": 38181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.630],
      "number_observations_unique": 38222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [2.350,1.860],
      "number_observations_unique": 38419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [30.000,2.350],
      "number_observations_unique": 37965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	30.000	1.170
High resolution limit [Å]	1.090	2.350	1.130
R(merge)	0.0730	0.0660	0.3620
Completeness [%]	99.5	97.1	99.8
Multiplicity	4.7	7.4	3.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
30.000	-	2.350	0.0660	97.1	7.4
2.350	-	1.860	0.0550	100.0	5.5
1.860	-	1.630	0.0840	99.9	4.9
1.630	-	1.480	0.1020	100.0	4.7
1.480	-	1.370	0.1300	100.0	4.5
1.370	-	1.290	0.1870	100.0	4.4
1.290	-	1.230	0.2280	100.0	4.3
1.230	-	1.170	0.2870	100.0	4.2
1.170	-	1.130	0.3620	99.8	3.8
1.130	-	1.090	0.5130	98.1	3.5