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

Data quality metrics extracted from 7l7v.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": "d81e3c2eb58b627252af9dea2b956014",
  "space_group_name": "P 21 2 21",
  "unit_cell": {
    "a": 84.332,
    "b": 89.656,
    "c": 149.398,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03317],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,2.950],
    "number_observations": 289192,
    "number_observations_unique": 24727,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.130
      },
      {
        "type": "R(meas)",
        "value": 0.135
      },
      {
        "type": "R(pim)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 4.900
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 11.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.000,2.950],
      "number_observations_unique": 1218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.687
        },
        {
          "type": "R(meas)",
          "value": 1.793
        },
        {
          "type": "R(pim)",
          "value": 0.594
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.506
        }
      ]
    },
    {
      "resolution_limits": [3.060,3.000],
      "number_observations_unique": 1200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.591
        },
        {
          "type": "R(meas)",
          "value": 1.677
        },
        {
          "type": "R(pim)",
          "value": 0.522
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 9.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.612
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.060],
      "number_observations_unique": 1227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.281
        },
        {
          "type": "R(meas)",
          "value": 1.347
        },
        {
          "type": "R(pim)",
          "value": 0.408
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.727
        }
      ]
    },
    {
      "resolution_limits": [3.180,3.110],
      "number_observations_unique": 1200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.108
        },
        {
          "type": "R(meas)",
          "value": 1.163
        },
        {
          "type": "R(pim)",
          "value": 0.347
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.796
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.180],
      "number_observations_unique": 1209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.978
        },
        {
          "type": "R(meas)",
          "value": 1.021
        },
        {
          "type": "R(pim)",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.848
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.250],
      "number_observations_unique": 1222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.751
        },
        {
          "type": "R(meas)",
          "value": 0.785
        },
        {
          "type": "R(pim)",
          "value": 0.224
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.896
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.320],
      "number_observations_unique": 1205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.609
        },
        {
          "type": "R(meas)",
          "value": 0.636
        },
        {
          "type": "R(pim)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.410],
      "number_observations_unique": 1217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.499
        },
        {
          "type": "R(meas)",
          "value": 0.520
        },
        {
          "type": "R(pim)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.500],
      "number_observations_unique": 1220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "R(meas)",
          "value": 0.382
        },
        {
          "type": "R(pim)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.600],
      "number_observations_unique": 1231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "R(meas)",
          "value": 0.312
        },
        {
          "type": "R(pim)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.720],
      "number_observations_unique": 1228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.850],
      "number_observations_unique": 1214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.180,4.000],
      "number_observations_unique": 1240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.410,4.180],
      "number_observations_unique": 1232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.680,4.410],
      "number_observations_unique": 1242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.040,4.680],
      "number_observations_unique": 1245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.550,5.040],
      "number_observations_unique": 1257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.350,5.550],
      "number_observations_unique": 1257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [7.990,6.350],
      "number_observations_unique": 1292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [40.000,7.990],
      "number_observations_unique": 1371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	3.060
High resolution limit [Å]	2.950	7.990	3.000
R(merge)	0.1300	0.0450	1.5910
R(meas)	0.1350	0.0470	1.6770
R(pim)	0.0390	0.0140	0.5220
CC(1/2)	-	0.999	0.612
Completeness [%]	99.8	99.9	99.1
Multiplicity	11.7	11.4	9.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
40.000	-	7.990	0.0450	0.0470	0.0140	0.999	99.9	11.4
7.990	-	6.350	0.0620	0.0650	0.0190	0.999	100.0	12.1
6.350	-	5.550	0.0870	0.0900	0.0250	0.998	99.9	13.0
5.550	-	5.040	0.0920	0.0960	0.0270	0.997	100.0	12.6
5.040	-	4.680	0.0860	0.0900	0.0260	0.998	99.8	12.2
4.680	-	4.410	0.0910	0.0950	0.0260	0.998	99.9	13.0
4.410	-	4.180	0.1080	0.1130	0.0310	0.996	99.8	12.9
4.180	-	4.000	0.1290	0.1350	0.0390	0.996	99.8	12.0
4.000	-	3.850	0.1690	0.1760	0.0500	0.994	99.8	12.3
3.850	-	3.720	0.2080	0.2180	0.0640	0.989	100.0	11.6
3.720	-	3.600	0.2990	0.3120	0.0880	0.982	99.7	12.1
3.600	-	3.500	0.3670	0.3820	0.1070	0.974	99.6	12.3
3.500	-	3.410	0.4990	0.5200	0.1440	0.954	99.8	12.3
3.410	-	3.320	0.6090	0.6360	0.1810	0.927	99.7	11.7
3.320	-	3.250	0.7510	0.7850	0.2240	0.896	99.4	11.5
3.250	-	3.180	0.9780	1.0210	0.2900	0.848	100.0	11.7
3.180	-	3.110	1.1080	1.1630	0.3470	0.796	98.8	10.6
3.110	-	3.060	1.2810	1.3470	0.4080	0.727	100.0	10.3
3.060	-	3.000	1.5910	1.6770	0.5220	0.612	99.1	9.7
3.000	-	2.950	1.6870	1.7930	0.5940	0.506	100.0	8.5