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

Data quality metrics extracted from 7wc0.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": "e2915ae851d65da83d602c5ac0fda788",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 75.977,
    "b": 75.977,
    "c": 348.140,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.700],
    "number_observations": 450999,
    "number_observations_unique": 30854,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.137
      },
      {
        "type": "R(meas)",
        "value": 0.142
      },
      {
        "type": "R(pim)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 7.700
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 14.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.750,2.700],
      "number_observations_unique": 1532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.904
        },
        {
          "type": "R(meas)",
          "value": 0.937
        },
        {
          "type": "R(pim)",
          "value": 0.243
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.750],
      "number_observations_unique": 1545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.804
        },
        {
          "type": "R(meas)",
          "value": 0.832
        },
        {
          "type": "R(pim)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 1517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.723
        },
        {
          "type": "R(meas)",
          "value": 0.747
        },
        {
          "type": "R(pim)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.850],
      "number_observations_unique": 1578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.604
        },
        {
          "type": "R(meas)",
          "value": 0.624
        },
        {
          "type": "R(pim)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.910],
      "number_observations_unique": 1506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "R(meas)",
          "value": 0.526
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.970],
      "number_observations_unique": 1559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "R(meas)",
          "value": 0.470
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 1511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "R(meas)",
          "value": 0.395
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.120],
      "number_observations_unique": 1553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "R(meas)",
          "value": 0.351
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.200],
      "number_observations_unique": 1569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.278
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.290],
      "number_observations_unique": 1516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "R(meas)",
          "value": 0.249
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.400],
      "number_observations_unique": 1525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.217
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.520],
      "number_observations_unique": 1542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.660],
      "number_observations_unique": 1539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.830],
      "number_observations_unique": 1546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.280,4.030],
      "number_observations_unique": 1542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.280],
      "number_observations_unique": 1531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.070,4.610],
      "number_observations_unique": 1572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.800,5.070],
      "number_observations_unique": 1538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [7.300,5.800],
      "number_observations_unique": 1555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [30.000,7.300],
      "number_observations_unique": 1578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 16.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	30.000	2.800
High resolution limit [Å]	2.700	7.300	2.750
R(merge)	0.1370	0.0610	0.8040
R(meas)	0.1420	0.0630	0.8320
R(pim)	0.0370	0.0150	0.2120
CC(1/2)	-	0.999	0.926
Completeness [%]	100.0	99.9	100.0
Multiplicity	14.6	16.5	15.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
30.000	-	7.300	0.0610	0.0630	0.0150	0.999	99.9	16.5
7.300	-	5.800	0.0820	0.0850	0.0230	0.997	100.0	14.1
5.800	-	5.070	0.0910	0.0950	0.0270	0.998	99.9	13.2
5.070	-	4.610	0.0940	0.0980	0.0280	0.996	100.0	12.9
4.610	-	4.280	0.0980	0.1020	0.0280	0.995	100.0	13.5
4.280	-	4.030	0.1150	0.1190	0.0330	0.996	99.9	13.9
4.030	-	3.830	0.1460	0.1510	0.0400	0.993	100.0	14.5
3.830	-	3.660	0.1620	0.1680	0.0440	0.995	100.0	15.2
3.660	-	3.520	0.1830	0.1900	0.0500	0.995	100.0	14.2
3.520	-	3.400	0.2090	0.2170	0.0580	0.986	100.0	13.9
3.400	-	3.290	0.2400	0.2490	0.0640	0.988	100.0	15.1
3.290	-	3.200	0.2680	0.2780	0.0730	0.985	100.0	14.2
3.200	-	3.120	0.3380	0.3510	0.0930	0.981	100.0	14.1
3.120	-	3.040	0.3820	0.3950	0.1010	0.981	100.0	15.2
3.040	-	2.970	0.4550	0.4700	0.1180	0.973	100.0	15.6
2.970	-	2.910	0.5090	0.5260	0.1320	0.975	100.0	15.7
2.910	-	2.850	0.6040	0.6240	0.1560	0.969	100.0	15.8
2.850	-	2.800	0.7230	0.7470	0.1870	0.945	100.0	15.7
2.800	-	2.750	0.8040	0.8320	0.2120	0.926	100.0	15.0
2.750	-	2.700	0.9040	0.9370	0.2430	0.916	100.0	14.1