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

Data quality metrics extracted from 7lfq.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": "0c079ad9ca651cc9223344bfb22d24a9",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 151.379,
    "b": 151.379,
    "c": 82.337,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.700],
    "number_observations": 293064,
    "number_observations_unique": 26802,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "R(meas)",
        "value": 0.088
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 8.200
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 10.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.750,2.700],
      "number_observations_unique": 1311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.311
        },
        {
          "type": "R(meas)",
          "value": 1.375
        },
        {
          "type": "R(pim)",
          "value": 0.411
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.743
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.750],
      "number_observations_unique": 1291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.085
        },
        {
          "type": "R(meas)",
          "value": 1.138
        },
        {
          "type": "R(pim)",
          "value": 0.342
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.799
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 1327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.915
        },
        {
          "type": "R(meas)",
          "value": 0.961
        },
        {
          "type": "R(pim)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.837
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.850],
      "number_observations_unique": 1310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.795
        },
        {
          "type": "R(meas)",
          "value": 0.836
        },
        {
          "type": "R(pim)",
          "value": 0.255
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.870
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.910],
      "number_observations_unique": 1324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.628
        },
        {
          "type": "R(meas)",
          "value": 0.662
        },
        {
          "type": "R(pim)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.970],
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.484
        },
        {
          "type": "R(meas)",
          "value": 0.513
        },
        {
          "type": "R(pim)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 1312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "R(meas)",
          "value": 0.429
        },
        {
          "type": "R(pim)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.120],
      "number_observations_unique": 1335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "R(meas)",
          "value": 0.353
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations_unique": 1326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "R(meas)",
          "value": 0.270
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.400],
      "number_observations_unique": 1342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.520],
      "number_observations_unique": 1325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.660],
      "number_observations_unique": 1336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.830],
      "number_observations_unique": 1335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.290,4.030],
      "number_observations_unique": 1342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.290],
      "number_observations_unique": 1344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.620],
      "number_observations_unique": 1371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.080],
      "number_observations_unique": 1368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [7.320,5.810],
      "number_observations_unique": 1387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.320],
      "number_observations_unique": 1502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "R(pim)",
          "value": 0.008
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.700	7.320	2.750
R(merge)	0.0840	0.0240	1.0850
R(meas)	0.0880	0.0250	1.1380
R(pim)	0.0260	0.0080	0.3420
CC(1/2)	-	1.000	0.799
Completeness [%]	100.0	100.0	100.0
Multiplicity	10.9	10.8	11.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.320	0.0240	0.0250	0.0080	1.000	100.0	10.8
7.320	-	5.810	0.0350	0.0370	0.0110	1.000	100.0	10.5
5.810	-	5.080	0.0430	0.0460	0.0150	0.999	100.0	9.3
5.080	-	4.620	0.0400	0.0420	0.0120	0.999	100.0	10.8
4.620	-	4.290	0.0430	0.0450	0.0130	0.999	100.0	11.2
4.290	-	4.030	0.0530	0.0550	0.0160	0.999	99.9	11.6
4.030	-	3.830	0.0700	0.0730	0.0210	0.999	100.0	11.7
3.830	-	3.660	0.0920	0.0960	0.0280	0.998	100.0	11.9
3.660	-	3.520	0.1140	0.1190	0.0340	0.997	100.0	12.0
3.520	-	3.400	0.1620	0.1690	0.0490	0.995	100.0	12.0
3.400	-	3.300	0.2070	0.2160	0.0620	0.991	100.0	12.2
3.300	-	3.200	0.2580	0.2700	0.0770	0.986	100.0	12.0
3.200	-	3.120	0.3360	0.3530	0.1060	0.977	100.0	10.9
3.120	-	3.040	0.4050	0.4290	0.1400	0.963	100.0	9.1
3.040	-	2.970	0.4840	0.5130	0.1680	0.936	100.0	9.1
2.970	-	2.910	0.6280	0.6620	0.2080	0.923	100.0	10.0
2.910	-	2.850	0.7950	0.8360	0.2550	0.870	100.0	10.6
2.850	-	2.800	0.9150	0.9610	0.2920	0.837	100.0	10.8
2.800	-	2.750	1.0850	1.1380	0.3420	0.799	100.0	11.0
2.750	-	2.700	1.3110	1.3750	0.4110	0.743	100.0	11.1