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

Data quality metrics extracted from 7kqu.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": "d5e5152f85f15047be29ceb536e2f6b7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 47.523,
    "b": 129.329,
    "c": 48.380,
    "alpha": 90.00,
    "beta": 94.03,
    "gamma": 90.00
  },
  "wavelengths": [0.97919],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.5790],
    "number_observations_unique": 79437,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.155
      },
      {
        "type": "R(meas)",
        "value": 0.175
      },
      {
        "type": "R(pim)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 4.900
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 4.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.610,1.580],
      "number_observations_unique": 4000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.749
        },
        {
          "type": "R(meas)",
          "value": 0.877
        },
        {
          "type": "R(pim)",
          "value": 0.448
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.627
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.610],
      "number_observations_unique": 3975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.694
        },
        {
          "type": "R(meas)",
          "value": 0.803
        },
        {
          "type": "R(pim)",
          "value": 0.397
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.700
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.640],
      "number_observations_unique": 3944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.669
        },
        {
          "type": "R(meas)",
          "value": 0.765
        },
        {
          "type": "R(pim)",
          "value": 0.366
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.745
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.670],
      "number_observations_unique": 3974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.607
        },
        {
          "type": "R(meas)",
          "value": 0.689
        },
        {
          "type": "R(pim)",
          "value": 0.323
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.793
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.700],
      "number_observations_unique": 3937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.561
        },
        {
          "type": "R(meas)",
          "value": 0.633
        },
        {
          "type": "R(pim)",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.824
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.740],
      "number_observations_unique": 3980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.534
        },
        {
          "type": "R(meas)",
          "value": 0.600
        },
        {
          "type": "R(pim)",
          "value": 0.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.784
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.780],
      "number_observations_unique": 3982,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.471
        },
        {
          "type": "R(meas)",
          "value": 0.528
        },
        {
          "type": "R(pim)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.820],
      "number_observations_unique": 3965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "R(meas)",
          "value": 0.461
        },
        {
          "type": "R(pim)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.907
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.870],
      "number_observations_unique": 3985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "R(meas)",
          "value": 0.401
        },
        {
          "type": "R(pim)",
          "value": 0.177
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.930],
      "number_observations_unique": 3966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "R(meas)",
          "value": 0.343
        },
        {
          "type": "R(pim)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.990],
      "number_observations_unique": 3969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "R(pim)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.060],
      "number_observations_unique": 3944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.267
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.140],
      "number_observations_unique": 3981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "R(meas)",
          "value": 0.239
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.240],
      "number_observations_unique": 3977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.360],
      "number_observations_unique": 4016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.510],
      "number_observations_unique": 3972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.700],
      "number_observations_unique": 3981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [3.400,2.970],
      "number_observations_unique": 3980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [4.290,3.400],
      "number_observations_unique": 3944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.290],
      "number_observations_unique": 3965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.640
High resolution limit [Å]	1.579	4.290	1.610
R(merge)	0.1550	0.0880	0.6940
R(meas)	0.1750	0.1020	0.8030
R(pim)	0.0810	0.0490	0.3970
CC(1/2)	-	0.983	0.700
Completeness [%]	99.8	97.7	99.9
Multiplicity	4.7	4.7	3.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.290	0.0880	0.1020	0.0490	0.983	97.7	4.7
4.290	-	3.400	0.1170	0.1330	0.0640	0.971	98.7	4.6
3.400	-	2.970	0.1450	0.1630	0.0750	0.971	99.9	4.8
2.970	-	2.700	0.1750	0.1960	0.0870	0.962	100.0	5.0
2.700	-	2.510	0.1850	0.2070	0.0930	0.960	99.9	5.0
2.510	-	2.360	0.1930	0.2160	0.0970	0.959	100.0	5.0
2.360	-	2.240	0.2040	0.2290	0.1020	0.958	100.0	5.0
2.240	-	2.140	0.2140	0.2390	0.1060	0.959	100.0	5.0
2.140	-	2.060	0.2390	0.2670	0.1190	0.948	100.0	5.0
2.060	-	1.990	0.2710	0.3030	0.1350	0.945	100.0	5.0
1.990	-	1.930	0.3070	0.3430	0.1520	0.933	100.0	5.0
1.930	-	1.870	0.3600	0.4010	0.1770	0.923	100.0	5.0
1.870	-	1.820	0.4130	0.4610	0.2050	0.907	100.0	5.0
1.820	-	1.780	0.4710	0.5280	0.2350	0.884	100.0	4.9
1.780	-	1.740	0.5340	0.6000	0.2700	0.784	100.0	4.8
1.740	-	1.700	0.5610	0.6330	0.2900	0.824	100.0	4.5
1.700	-	1.670	0.6070	0.6890	0.3230	0.793	100.0	4.3
1.670	-	1.640	0.6690	0.7650	0.3660	0.745	100.0	4.1
1.640	-	1.610	0.6940	0.8030	0.3970	0.700	99.9	3.8
1.610	-	1.580	0.7490	0.8770	0.4480	0.627	99.9	3.5