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

Data quality metrics extracted from 7n4z.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": "5f44009ace660e1c70469b5bf097d541",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 41.626,
    "b": 54.859,
    "c": 92.640,
    "alpha": 74.14,
    "beta": 81.82,
    "gamma": 89.96
  },
  "wavelengths": [0.97741],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.210],
    "number_observations": 66376,
    "number_observations_unique": 36886,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "R(meas)",
        "value": 0.100
      },
      {
        "type": "R(pim)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 6.200
      },
      {
        "type": "Completeness",
        "value": 95.000
      },
      {
        "type": "Redundancy",
        "value": 1.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.250,2.210],
      "number_observations_unique": 1816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.354
        },
        {
          "type": "R(meas)",
          "value": 0.492
        },
        {
          "type": "R(pim)",
          "value": 0.341
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.760
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.250],
      "number_observations_unique": 1910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "R(meas)",
          "value": 0.451
        },
        {
          "type": "R(pim)",
          "value": 0.312
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.783
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.290],
      "number_observations_unique": 1803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "R(meas)",
          "value": 0.407
        },
        {
          "type": "R(pim)",
          "value": 0.281
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.802
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.330],
      "number_observations_unique": 1893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.355
        },
        {
          "type": "R(pim)",
          "value": 0.245
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.826
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.380],
      "number_observations_unique": 1908,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "R(meas)",
          "value": 0.326
        },
        {
          "type": "R(pim)",
          "value": 0.225
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.883
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.430],
      "number_observations_unique": 1864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "R(meas)",
          "value": 0.293
        },
        {
          "type": "R(pim)",
          "value": 0.202
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.490],
      "number_observations_unique": 1908,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "R(pim)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.550],
      "number_observations_unique": 1874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "R(pim)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.620],
      "number_observations_unique": 1830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.700],
      "number_observations_unique": 1937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.780],
      "number_observations_unique": 1851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "R(pim)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.880],
      "number_observations_unique": 1906,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "R(pim)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [3.140,3.000],
      "number_observations_unique": 1858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.140],
      "number_observations_unique": 1847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.300],
      "number_observations_unique": 1846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.510],
      "number_observations_unique": 1777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 90.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.160,3.780],
      "number_observations_unique": 1737,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 89.000
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.160],
      "number_observations_unique": 1623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 85.100
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.760],
      "number_observations_unique": 1862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.000],
      "number_observations_unique": 1836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.210	6.000	2.250
R(merge)	0.0720	0.0510	0.3250
R(meas)	0.1000	0.0710	0.4510
R(pim)	0.0680	0.0490	0.3120
CC(1/2)	-	0.989	0.783
Completeness [%]	95.0	94.6	95.9
Multiplicity	1.8	1.8	1.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.000	0.0510	0.0710	0.0490	0.989	94.6	1.8
6.000	-	4.760	0.0480	0.0660	0.0450	0.991	94.8	1.8
4.760	-	4.160	0.0470	0.0650	0.0440	0.990	85.1	1.8
4.160	-	3.780	0.0560	0.0770	0.0530	0.986	89.0	1.8
3.780	-	3.510	0.0550	0.0770	0.0530	0.988	90.7	1.9
3.510	-	3.300	0.0710	0.0980	0.0680	0.984	95.2	1.8
3.300	-	3.140	0.0800	0.1100	0.0760	0.972	95.8	1.8
3.140	-	3.000	0.0930	0.1290	0.0890	0.972	96.0	1.8
3.000	-	2.880	0.1080	0.1500	0.1030	0.952	97.5	1.7
2.880	-	2.780	0.1220	0.1690	0.1160	0.954	96.3	1.8
2.780	-	2.700	0.1390	0.1920	0.1320	0.941	96.9	1.8
2.700	-	2.620	0.1540	0.2140	0.1470	0.936	97.2	1.9
2.620	-	2.550	0.1760	0.2450	0.1690	0.912	96.9	1.9
2.550	-	2.490	0.1760	0.2450	0.1690	0.917	96.7	1.7
2.490	-	2.430	0.2120	0.2930	0.2020	0.880	96.4	1.8
2.430	-	2.380	0.2350	0.3260	0.2250	0.883	97.3	1.8
2.380	-	2.330	0.2560	0.3550	0.2450	0.826	96.3	1.8
2.330	-	2.290	0.2930	0.4070	0.2810	0.802	94.6	1.7
2.290	-	2.250	0.3250	0.4510	0.3120	0.783	95.9	1.8
2.250	-	2.210	0.3540	0.4920	0.3410	0.760	96.2	1.8