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

Data quality metrics extracted from 5ysu.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": "4401ed953ccd8aa46d7a624ea4920c89",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 105.063,
    "b": 105.063,
    "c": 306.534,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97916],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.300],
    "number_observations": 911944,
    "number_observations_unique": 77361,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.155
      },
      {
        "type": "R(meas)",
        "value": 0.156
      },
      {
        "type": "R(pim)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 2.600
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 11.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.340,2.300],
      "number_observations_unique": 3818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.983
        },
        {
          "type": "R(meas)",
          "value": 0.924
        },
        {
          "type": "R(pim)",
          "value": 0.602
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.319
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.340],
      "number_observations_unique": 3769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.885
        },
        {
          "type": "R(meas)",
          "value": 0.745
        },
        {
          "type": "R(pim)",
          "value": 0.571
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.385
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.380],
      "number_observations_unique": 3796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.713
        },
        {
          "type": "R(meas)",
          "value": 0.629
        },
        {
          "type": "R(pim)",
          "value": 0.539
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.594
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.430],
      "number_observations_unique": 3810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.602
        },
        {
          "type": "R(meas)",
          "value": 0.510
        },
        {
          "type": "R(pim)",
          "value": 0.487
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.650
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.480],
      "number_observations_unique": 3768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.487
        },
        {
          "type": "R(meas)",
          "value": 0.413
        },
        {
          "type": "R(pim)",
          "value": 0.466
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.668
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 3816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "R(meas)",
          "value": 0.311
        },
        {
          "type": "R(pim)",
          "value": 0.409
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.704
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.590],
      "number_observations_unique": 3831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "R(meas)",
          "value": 0.247
        },
        {
          "type": "R(pim)",
          "value": 0.345
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.778
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.660],
      "number_observations_unique": 3806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "R(pim)",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.858
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.730],
      "number_observations_unique": 3831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "R(pim)",
          "value": 0.262
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.864
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.810],
      "number_observations_unique": 3817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "R(pim)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.900],
      "number_observations_unique": 3856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.000],
      "number_observations_unique": 3829,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.120],
      "number_observations_unique": 3857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.260],
      "number_observations_unique": 3857,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.440],
      "number_observations_unique": 3880,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.650],
      "number_observations_unique": 3887,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.330,3.930],
      "number_observations_unique": 3907,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.950,4.330],
      "number_observations_unique": 3965,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.240,4.950],
      "number_observations_unique": 4004,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.240],
      "number_observations_unique": 4257,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	6.240	2.340
R(merge)	0.1550	-	0.8850
R(meas)	0.1560	-	0.7450
R(pim)	0.0580	0.0210	0.5710
CC(1/2)	-	0.998	0.385
Completeness [%]	100.0	99.9	100.0
Multiplicity	11.8	12.1	11.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.240	-	-	0.0210	0.998	99.9	12.1
6.240	-	4.950	-	-	0.0340	0.993	100.0	12.1
4.950	-	4.330	-	-	0.0340	0.995	100.0	12.9
4.330	-	3.930	-	-	0.0440	0.993	100.0	11.9
3.930	-	3.650	-	-	0.0550	0.990	99.9	12.2
3.650	-	3.440	-	-	0.0690	0.986	99.9	12.4
3.440	-	3.260	-	-	0.0860	0.983	100.0	12.4
3.260	-	3.120	0.0700	-	0.1170	0.967	100.0	11.8
3.120	-	3.000	0.1130	0.0730	0.1500	0.962	100.0	11.2
3.000	-	2.900	0.1210	0.1180	0.1800	0.942	100.0	11.7
2.900	-	2.810	0.1460	0.1250	0.2120	0.930	100.0	11.8
2.810	-	2.730	0.1880	0.1530	0.2620	0.864	99.9	11.9
2.730	-	2.660	0.2370	0.1960	0.2900	0.858	100.0	11.9
2.660	-	2.590	0.2990	0.2470	0.3450	0.778	100.0	11.8
2.590	-	2.530	0.3960	0.3110	0.4090	0.704	99.9	11.0
2.530	-	2.480	0.4870	0.4130	0.4660	0.668	99.9	10.8
2.480	-	2.430	0.6020	0.5100	0.4870	0.650	99.8	11.3
2.430	-	2.380	0.7130	0.6290	0.5390	0.594	99.9	11.4
2.380	-	2.340	0.8850	0.7450	0.5710	0.385	100.0	11.5
2.340	-	2.300	0.9830	0.9240	0.6020	0.319	99.9	11.5