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

Data quality metrics extracted from 7u2e.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": "d784fe39c574b609e4f627916b811c4f",
  "space_group_name": "P 41",
  "unit_cell": {
    "a": 101.006,
    "b": 101.006,
    "c": 79.909,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.850],
    "number_observations": 166809,
    "number_observations_unique": 18846,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.145
      },
      {
        "type": "R(meas)",
        "value": 0.154
      },
      {
        "type": "R(pim)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 5.400
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 8.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.318
        },
        {
          "type": "R(meas)",
          "value": 1.417
        },
        {
          "type": "R(pim)",
          "value": 0.513
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.590
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.900],
      "number_observations_unique": 956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.084
        },
        {
          "type": "R(meas)",
          "value": 1.157
        },
        {
          "type": "R(pim)",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.722
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.950],
      "number_observations_unique": 914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.977
        },
        {
          "type": "R(meas)",
          "value": 1.039
        },
        {
          "type": "R(pim)",
          "value": 0.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.783
        }
      ]
    },
    {
      "resolution_limits": [3.070,3.010],
      "number_observations_unique": 952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.781
        },
        {
          "type": "R(meas)",
          "value": 0.830
        },
        {
          "type": "R(pim)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [3.140,3.070],
      "number_observations_unique": 947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.684
        },
        {
          "type": "R(meas)",
          "value": 0.728
        },
        {
          "type": "R(pim)",
          "value": 0.244
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.898
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.140],
      "number_observations_unique": 917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.530
        },
        {
          "type": "R(meas)",
          "value": 0.564
        },
        {
          "type": "R(pim)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.210],
      "number_observations_unique": 942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "R(meas)",
          "value": 0.418
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.290],
      "number_observations_unique": 929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "R(meas)",
          "value": 0.351
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.380],
      "number_observations_unique": 962,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "R(meas)",
          "value": 0.307
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.480],
      "number_observations_unique": 909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "R(meas)",
          "value": 0.244
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.590],
      "number_observations_unique": 949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.720],
      "number_observations_unique": 942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.870],
      "number_observations_unique": 946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.260,4.040],
      "number_observations_unique": 931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.260],
      "number_observations_unique": 948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.870,4.520],
      "number_observations_unique": 930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [5.360,4.870],
      "number_observations_unique": 963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [6.140,5.360],
      "number_observations_unique": 958,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [7.730,6.140],
      "number_observations_unique": 951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.730],
      "number_observations_unique": 988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.850	7.730	2.900
R(merge)	0.1450	0.0630	1.0840
R(meas)	0.1540	0.0670	1.1570
R(pim)	0.0510	0.0230	0.4000
CC(1/2)	-	0.997	0.722
Completeness [%]	100.0	99.7	100.0
Multiplicity	8.9	8.4	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	-	7.730	0.0630	0.0670	0.0230	0.997	99.7	8.4
7.730	-	6.140	0.0840	0.0890	0.0290	0.996	100.0	9.2
6.140	-	5.360	0.0900	0.0950	0.0310	0.996	100.0	9.6
5.360	-	4.870	0.0900	0.0950	0.0310	0.994	99.9	9.6
4.870	-	4.520	0.0910	0.0970	0.0340	0.993	100.0	7.7
4.520	-	4.260	0.0990	0.1050	0.0350	0.994	100.0	8.8
4.260	-	4.040	0.1160	0.1230	0.0400	0.993	100.0	9.2
4.040	-	3.870	0.1400	0.1480	0.0490	0.989	99.9	9.2
3.870	-	3.720	0.1630	0.1720	0.0560	0.988	100.0	9.3
3.720	-	3.590	0.1960	0.2070	0.0670	0.984	100.0	9.4
3.590	-	3.480	0.2310	0.2440	0.0780	0.981	100.0	9.7
3.480	-	3.380	0.2900	0.3070	0.0990	0.973	100.0	9.5
3.380	-	3.290	0.3320	0.3510	0.1140	0.968	100.0	9.5
3.290	-	3.210	0.3900	0.4180	0.1470	0.943	99.9	7.9
3.210	-	3.140	0.5300	0.5640	0.1920	0.930	100.0	8.4
3.140	-	3.070	0.6840	0.7280	0.2440	0.898	100.0	8.7
3.070	-	3.010	0.7810	0.8300	0.2770	0.873	100.0	8.8
3.010	-	2.950	0.9770	1.0390	0.3500	0.783	100.0	8.6
2.950	-	2.900	1.0840	1.1570	0.4000	0.722	100.0	8.2
2.900	-	2.850	1.3180	1.4170	0.5130	0.590	99.9	7.3