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

Data quality metrics extracted from 7ct9.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": "4638710115d8a65fe71a274ed5b659ff",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 182.535,
    "b": 50.462,
    "c": 104.791,
    "alpha": 90.00,
    "beta": 122.97,
    "gamma": 90.00
  },
  "wavelengths": [0.97919],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.300],
    "number_observations": 147619,
    "number_observations_unique": 36969,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.119
      },
      {
        "type": "R(meas)",
        "value": 0.138
      },
      {
        "type": "R(pim)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 6.800
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 4.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.340,2.300],
      "number_observations_unique": 1818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.828
        },
        {
          "type": "R(meas)",
          "value": 0.959
        },
        {
          "type": "R(pim)",
          "value": 0.478
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.701
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.340],
      "number_observations_unique": 1797,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.628
        },
        {
          "type": "R(meas)",
          "value": 0.727
        },
        {
          "type": "R(pim)",
          "value": 0.362
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.730
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.380],
      "number_observations_unique": 1841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.610
        },
        {
          "type": "R(meas)",
          "value": 0.705
        },
        {
          "type": "R(pim)",
          "value": 0.349
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.776
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.430],
      "number_observations_unique": 1846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.571
        },
        {
          "type": "R(meas)",
          "value": 0.659
        },
        {
          "type": "R(pim)",
          "value": 0.325
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.831
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.480],
      "number_observations_unique": 1841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.524
        },
        {
          "type": "R(meas)",
          "value": 0.606
        },
        {
          "type": "R(pim)",
          "value": 0.299
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.846
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 1845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "R(meas)",
          "value": 0.511
        },
        {
          "type": "R(pim)",
          "value": 0.253
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.879
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.590],
      "number_observations_unique": 1842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "R(meas)",
          "value": 0.489
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.885
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.660],
      "number_observations_unique": 1821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(meas)",
          "value": 0.400
        },
        {
          "type": "R(pim)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.730],
      "number_observations_unique": 1838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "R(meas)",
          "value": 0.361
        },
        {
          "type": "R(pim)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.810],
      "number_observations_unique": 1842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "R(meas)",
          "value": 0.299
        },
        {
          "type": "R(pim)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.900],
      "number_observations_unique": 1857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "R(meas)",
          "value": 0.235
        },
        {
          "type": "R(pim)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.000],
      "number_observations_unique": 1811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "R(meas)",
          "value": 0.194
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.120],
      "number_observations_unique": 1853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.260],
      "number_observations_unique": 1846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.440],
      "number_observations_unique": 1878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.650],
      "number_observations_unique": 1844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.330,3.930],
      "number_observations_unique": 1854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.950,4.330],
      "number_observations_unique": 1868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.240,4.950],
      "number_observations_unique": 1890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.240],
      "number_observations_unique": 1937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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)	0.1190	0.0480	0.6280
R(meas)	0.1380	0.0570	0.7270
R(pim)	0.0690	0.0300	0.3620
CC(1/2)	-	0.995	0.730
Completeness [%]	99.9	99.1	99.9
Multiplicity	4.0	3.7	3.9

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	0.0480	0.0570	0.0300	0.995	99.1	3.7
6.240	-	4.950	0.0540	0.0630	0.0310	0.996	99.9	4.0
4.950	-	4.330	0.0530	0.0610	0.0310	0.996	99.8	4.0
4.330	-	3.930	0.0560	0.0650	0.0320	0.997	99.7	4.0
3.930	-	3.650	0.0710	0.0820	0.0410	0.994	99.9	4.0
3.650	-	3.440	0.0850	0.0980	0.0480	0.993	99.8	4.1
3.440	-	3.260	0.1070	0.1240	0.0610	0.989	99.9	4.1
3.260	-	3.120	0.1390	0.1600	0.0790	0.985	99.9	4.1
3.120	-	3.000	0.1680	0.1940	0.0950	0.974	99.9	4.1
3.000	-	2.900	0.2040	0.2350	0.1150	0.974	99.9	4.1
2.900	-	2.810	0.2580	0.2990	0.1480	0.951	99.9	4.0
2.810	-	2.730	0.3130	0.3610	0.1780	0.939	100.0	4.1
2.730	-	2.660	0.3460	0.4000	0.1980	0.921	99.9	4.0
2.660	-	2.590	0.4240	0.4890	0.2410	0.885	99.9	4.0
2.590	-	2.530	0.4430	0.5110	0.2530	0.879	99.9	4.0
2.530	-	2.480	0.5240	0.6060	0.2990	0.846	99.9	4.0
2.480	-	2.430	0.5710	0.6590	0.3250	0.831	100.0	4.0
2.430	-	2.380	0.6100	0.7050	0.3490	0.776	99.9	3.9
2.380	-	2.340	0.6280	0.7270	0.3620	0.730	99.9	3.9
2.340	-	2.300	0.8280	0.9590	0.4780	0.701	99.9	3.9