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

Data quality metrics extracted from 7xx3.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": "cf3224eb237e6293b8fb9aa6f1b89fe8",
  "space_group_name": "P 63 2 2",
  "unit_cell": {
    "a": 242.445,
    "b": 242.445,
    "c": 144.491,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.98700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.900],
    "number_observations": 1880644,
    "number_observations_unique": 195483,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.112
      },
      {
        "type": "R(meas)",
        "value": 0.117
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 7.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 9.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 9652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.640
        },
        {
          "type": "R(meas)",
          "value": 1.747
        },
        {
          "type": "R(pim)",
          "value": 0.592
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.719
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 9672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.367
        },
        {
          "type": "R(meas)",
          "value": 1.455
        },
        {
          "type": "R(pim)",
          "value": 0.493
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.820
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 9676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.053
        },
        {
          "type": "R(meas)",
          "value": 1.121
        },
        {
          "type": "R(pim)",
          "value": 0.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.858
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 9658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.873
        },
        {
          "type": "R(meas)",
          "value": 0.930
        },
        {
          "type": "R(pim)",
          "value": 0.315
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 9676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.692
        },
        {
          "type": "R(meas)",
          "value": 0.736
        },
        {
          "type": "R(pim)",
          "value": 0.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.090],
      "number_observations_unique": 9678,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.584
        },
        {
          "type": "R(meas)",
          "value": 0.622
        },
        {
          "type": "R(pim)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 9723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.504
        },
        {
          "type": "R(meas)",
          "value": 0.537
        },
        {
          "type": "R(pim)",
          "value": 0.182
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.190],
      "number_observations_unique": 9658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "R(meas)",
          "value": 0.463
        },
        {
          "type": "R(pim)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.250],
      "number_observations_unique": 9732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.387
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations_unique": 9690,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "R(meas)",
          "value": 0.312
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 9726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.292
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations_unique": 9719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "R(meas)",
          "value": 0.244
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations_unique": 9757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.700],
      "number_observations_unique": 9779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.840],
      "number_observations_unique": 9774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.020],
      "number_observations_unique": 9819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.250],
      "number_observations_unique": 9845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.580],
      "number_observations_unique": 9889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.090],
      "number_observations_unique": 9994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.160],
      "number_observations_unique": 10366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 13.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	5.160	1.930
R(merge)	0.1120	0.0410	1.3670
R(meas)	0.1170	0.0430	1.4550
R(pim)	0.0360	0.0120	0.4930
CC(1/2)	-	0.999	0.820
Completeness [%]	100.0	99.7	100.0
Multiplicity	9.6	13.0	8.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.160	0.0410	0.0430	0.0120	0.999	99.7	13.0
5.160	-	4.090	0.0510	0.0530	0.0150	0.999	100.0	13.6
4.090	-	3.580	0.0850	0.0880	0.0240	0.998	100.0	13.5
3.580	-	3.250	0.1080	0.1120	0.0310	0.996	100.0	12.7
3.250	-	3.020	0.1140	0.1190	0.0350	0.996	100.0	11.4
3.020	-	2.840	0.1280	0.1350	0.0410	0.996	100.0	10.2
2.840	-	2.700	0.1540	0.1630	0.0520	0.994	100.0	9.4
2.700	-	2.580	0.1900	0.2020	0.0670	0.990	100.0	8.9
2.580	-	2.480	0.2300	0.2440	0.0820	0.988	100.0	8.6
2.480	-	2.390	0.2740	0.2920	0.0990	0.982	99.9	8.4
2.390	-	2.320	0.2930	0.3120	0.1060	0.982	100.0	8.3
2.320	-	2.250	0.3630	0.3870	0.1310	0.974	100.0	8.2
2.250	-	2.190	0.4350	0.4630	0.1570	0.961	100.0	8.2
2.190	-	2.140	0.5040	0.5370	0.1820	0.953	100.0	8.2
2.140	-	2.090	0.5840	0.6220	0.2110	0.941	100.0	8.2
2.090	-	2.050	0.6920	0.7360	0.2500	0.923	100.0	8.2
2.050	-	2.010	0.8730	0.9300	0.3150	0.894	100.0	8.2
2.010	-	1.970	1.0530	1.1210	0.3800	0.858	100.0	8.2
1.970	-	1.930	1.3670	1.4550	0.4930	0.820	100.0	8.2
1.930	-	1.900	1.6400	1.7470	0.5920	0.719	100.0	8.2