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

Data quality metrics extracted from 4wbv.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": "41ddf5d618f2903e1e1b8476d5d52966",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 19.618,
    "b": 9.459,
    "c": 19.672,
    "alpha": 90.00,
    "beta": 92.92,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.400],
    "number_observations": 13204,
    "number_observations_unique": 1309,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 29.300
      },
      {
        "type": "Completeness",
        "value": 84.100
      },
      {
        "type": "Redundancy",
        "value": 10.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.450,1.400],
      "number_observations_unique": 92,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 61.700
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.450],
      "number_observations_unique": 105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 66.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.510],
      "number_observations_unique": 121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 75.200
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.580],
      "number_observations_unique": 111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 79.900
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.660],
      "number_observations_unique": 120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 82.200
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.760],
      "number_observations_unique": 137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 87.800
        },
        {
          "type": "Redundancy",
          "value": 9.800
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.900],
      "number_observations_unique": 142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 11.900
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.090],
      "number_observations_unique": 166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 12.600
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.390],
      "number_observations_unique": 155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 12.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.020],
      "number_observations_unique": 160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 13.500
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.510
High resolution limit [Å]	1.400	3.020	1.450
R(merge)	0.0570	0.0530	0.1280
Completeness [%]	84.1	93.6	66.0
Multiplicity	10.1	13.5	6.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	3.020	0.0530	93.6	13.5
3.020	-	2.390	0.0530	97.5	12.9
2.390	-	2.090	0.0490	98.2	12.6
2.090	-	1.900	0.0510	95.9	11.9
1.900	-	1.760	0.0730	87.8	9.8
1.760	-	1.660	0.1040	82.2	8.8
1.660	-	1.580	0.0880	79.9	8.0
1.580	-	1.510	0.0880	75.2	6.5
1.510	-	1.450	0.1280	66.0	6.3
1.450	-	1.400	0.1330	61.7	5.5