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

Data quality metrics extracted from 5c8g.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": "ebfee75454cc8f3e88465f088423a9bb",
  "space_group_name": "P 41",
  "unit_cell": {
    "a": 53.092,
    "b": 53.092,
    "c": 103.424,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97957],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.950],
    "number_observations": 104944,
    "number_observations_unique": 20890,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.106
      },
      {
        "type": "R(meas)",
        "value": 0.118
      },
      {
        "type": "R(pim)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 6.800
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 5.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.980,1.950],
      "number_observations_unique": 1029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.660
        },
        {
          "type": "R(meas)",
          "value": 0.739
        },
        {
          "type": "R(pim)",
          "value": 0.330
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.824
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.980],
      "number_observations_unique": 1040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.569
        },
        {
          "type": "R(meas)",
          "value": 0.635
        },
        {
          "type": "R(pim)",
          "value": 0.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.856
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.020],
      "number_observations_unique": 1031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.508
        },
        {
          "type": "R(meas)",
          "value": 0.567
        },
        {
          "type": "R(pim)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.060],
      "number_observations_unique": 1042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.449
        },
        {
          "type": "R(meas)",
          "value": 0.502
        },
        {
          "type": "R(pim)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.100],
      "number_observations_unique": 1056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.362
        },
        {
          "type": "R(meas)",
          "value": 0.405
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 1041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "R(meas)",
          "value": 0.333
        },
        {
          "type": "R(pim)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 1028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "R(meas)",
          "value": 0.371
        },
        {
          "type": "R(pim)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.777
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 1050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "R(pim)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.310],
      "number_observations_unique": 1033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.225
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.380],
      "number_observations_unique": 1038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.460],
      "number_observations_unique": 1044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.540],
      "number_observations_unique": 1052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.650],
      "number_observations_unique": 1049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.770],
      "number_observations_unique": 1043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.910],
      "number_observations_unique": 1044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.100],
      "number_observations_unique": 1039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.330],
      "number_observations_unique": 1042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.670],
      "number_observations_unique": 1056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.200],
      "number_observations_unique": 1064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.290],
      "number_observations_unique": 1069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.950	5.290	1.980
R(merge)	0.1060	0.0440	0.5690
R(meas)	0.1180	0.0500	0.6350
R(pim)	0.0530	0.0220	0.2800
CC(1/2)	-	0.993	0.856
Completeness [%]	100.0	99.4	100.0
Multiplicity	5.0	4.9	5.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.290	0.0440	0.0500	0.0220	0.993	99.4	4.9
5.290	-	4.200	0.0450	0.0500	0.0220	0.998	100.0	4.9
4.200	-	3.670	0.0680	0.0760	0.0340	0.986	100.0	4.9
3.670	-	3.330	0.0830	0.0930	0.0420	0.986	100.0	5.0
3.330	-	3.100	0.0860	0.0960	0.0430	0.986	100.0	5.0
3.100	-	2.910	0.0890	0.0990	0.0440	0.992	100.0	5.1
2.910	-	2.770	0.1000	0.1120	0.0490	0.993	100.0	5.0
2.770	-	2.650	0.1230	0.1380	0.0620	0.917	100.0	5.0
2.650	-	2.540	0.1250	0.1400	0.0610	0.989	99.9	5.1
2.540	-	2.460	0.1490	0.1670	0.0730	0.986	100.0	5.1
2.460	-	2.380	0.1720	0.1920	0.0850	0.984	100.0	5.1
2.380	-	2.310	0.2020	0.2250	0.0990	0.972	100.0	5.1
2.310	-	2.250	0.2510	0.2800	0.1240	0.964	100.0	5.1
2.250	-	2.200	0.3330	0.3710	0.1640	0.777	100.0	5.0
2.200	-	2.150	0.2980	0.3330	0.1460	0.958	100.0	5.1
2.150	-	2.100	0.3620	0.4050	0.1790	0.936	100.0	5.0
2.100	-	2.060	0.4490	0.5020	0.2220	0.880	100.0	5.0
2.060	-	2.020	0.5080	0.5670	0.2510	0.880	100.0	5.0
2.020	-	1.980	0.5690	0.6350	0.2800	0.856	100.0	5.0
1.980	-	1.950	0.6600	0.7390	0.3300	0.824	99.9	4.9