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

Data quality metrics extracted from 6cgn.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": "647efa7def0fa4bc50a3defdfc2a5a47",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 72.266,
    "b": 72.266,
    "c": 292.637,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.260],
    "number_observations_unique": 37643,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.181
      },
      {
        "type": "R(meas)",
        "value": 0.188
      },
      {
        "type": "R(pim)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 14.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.300,2.260],
      "number_observations_unique": 1794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.846
        },
        {
          "type": "R(meas)",
          "value": 1.915
        },
        {
          "type": "R(pim)",
          "value": 0.506
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.772
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.300],
      "number_observations_unique": 1865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.146
        },
        {
          "type": "R(meas)",
          "value": 1.189
        },
        {
          "type": "R(pim)",
          "value": 0.314
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.796
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.340],
      "number_observations_unique": 1814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.973
        },
        {
          "type": "R(meas)",
          "value": 1.009
        },
        {
          "type": "R(pim)",
          "value": 0.266
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.891
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.390],
      "number_observations_unique": 1865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.897
        },
        {
          "type": "R(meas)",
          "value": 0.930
        },
        {
          "type": "R(pim)",
          "value": 0.245
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.872
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.430],
      "number_observations_unique": 1847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.789
        },
        {
          "type": "R(meas)",
          "value": 0.818
        },
        {
          "type": "R(pim)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.905
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.490],
      "number_observations_unique": 1812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.690
        },
        {
          "type": "R(meas)",
          "value": 0.716
        },
        {
          "type": "R(pim)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.550],
      "number_observations_unique": 1858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.603
        },
        {
          "type": "R(meas)",
          "value": 0.625
        },
        {
          "type": "R(pim)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.610],
      "number_observations_unique": 1857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.589
        },
        {
          "type": "R(meas)",
          "value": 0.611
        },
        {
          "type": "R(pim)",
          "value": 0.161
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.680],
      "number_observations_unique": 1839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.461
        },
        {
          "type": "R(meas)",
          "value": 0.478
        },
        {
          "type": "R(pim)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.760],
      "number_observations_unique": 1852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "R(meas)",
          "value": 0.370
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.850],
      "number_observations_unique": 1855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "R(meas)",
          "value": 0.306
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.950],
      "number_observations_unique": 1866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.275
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.070],
      "number_observations_unique": 1884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.210],
      "number_observations_unique": 1882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.380],
      "number_observations_unique": 1884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.860,3.590],
      "number_observations_unique": 1890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.860],
      "number_observations_unique": 1935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.870,4.250],
      "number_observations_unique": 1929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.130,4.870],
      "number_observations_unique": 1959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.130],
      "number_observations_unique": 2156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        },
        {
          "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	2.340
High resolution limit [Å]	2.260	6.130	2.300
R(merge)	0.1810	0.0360	1.1460
R(meas)	0.1880	0.0380	1.1890
R(pim)	0.0500	0.0100	0.3140
CC(1/2)	-	0.999	0.796
Completeness [%]	100.0	100.0	100.0
Multiplicity	14.0	12.7	14.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.130	0.0360	0.0380	0.0100	0.999	100.0	12.7
6.130	-	4.870	0.0550	0.0580	0.0160	0.999	100.0	13.5
4.870	-	4.250	0.0610	0.0630	0.0170	0.998	100.0	13.7
4.250	-	3.860	0.0850	0.0890	0.0240	0.998	100.0	13.4
3.860	-	3.590	0.1110	0.1150	0.0310	0.997	100.0	13.8
3.590	-	3.380	0.1480	0.1540	0.0410	0.994	100.0	13.9
3.380	-	3.210	0.1610	0.1670	0.0440	0.993	100.0	14.0
3.210	-	3.070	0.2040	0.2120	0.0560	0.991	100.0	14.1
3.070	-	2.950	0.2650	0.2750	0.0730	0.986	100.0	14.1
2.950	-	2.850	0.2950	0.3060	0.0810	0.982	100.0	14.2
2.850	-	2.760	0.3570	0.3700	0.0980	0.978	100.0	14.2
2.760	-	2.680	0.4610	0.4780	0.1260	0.966	100.0	14.3
2.680	-	2.610	0.5890	0.6110	0.1610	0.942	100.0	14.2
2.610	-	2.550	0.6030	0.6250	0.1650	0.942	100.0	14.3
2.550	-	2.490	0.6900	0.7160	0.1890	0.929	100.0	14.3
2.490	-	2.430	0.7890	0.8180	0.2150	0.905	100.0	14.4
2.430	-	2.390	0.8970	0.9300	0.2450	0.872	100.0	14.3
2.390	-	2.340	0.9730	1.0090	0.2660	0.891	100.0	14.3
2.340	-	2.300	1.1460	1.1890	0.3140	0.796	100.0	14.2
2.300	-	2.260	1.8460	1.9150	0.5060	0.772	100.0	14.2