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

Data quality metrics extracted from 8dgw.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": "016b6788676070e85ecb16e68cf4cdaa",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 157.422,
    "b": 157.422,
    "c": 205.095,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.800],
    "number_observations": 184320,
    "number_observations_unique": 45677,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.143
      },
      {
        "type": "R(meas)",
        "value": 0.164
      },
      {
        "type": "R(pim)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 7.100
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 4.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 2231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.131
        },
        {
          "type": "R(meas)",
          "value": 1.327
        },
        {
          "type": "R(pim)",
          "value": 0.678
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.383
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 2303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.057
        },
        {
          "type": "R(meas)",
          "value": 1.229
        },
        {
          "type": "R(pim)",
          "value": 0.614
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.478
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.900],
      "number_observations_unique": 2258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.807
        },
        {
          "type": "R(meas)",
          "value": 0.924
        },
        {
          "type": "R(pim)",
          "value": 0.445
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.627
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.960],
      "number_observations_unique": 2311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.761
        },
        {
          "type": "R(meas)",
          "value": 0.871
        },
        {
          "type": "R(pim)",
          "value": 0.419
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.663
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.020],
      "number_observations_unique": 2301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.617
        },
        {
          "type": "R(meas)",
          "value": 0.707
        },
        {
          "type": "R(pim)",
          "value": 0.341
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.739
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.080],
      "number_observations_unique": 2331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.492
        },
        {
          "type": "R(meas)",
          "value": 0.563
        },
        {
          "type": "R(pim)",
          "value": 0.270
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.804
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.150],
      "number_observations_unique": 2307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "R(meas)",
          "value": 0.440
        },
        {
          "type": "R(pim)",
          "value": 0.213
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.230],
      "number_observations_unique": 2273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "R(meas)",
          "value": 0.376
        },
        {
          "type": "R(pim)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.320],
      "number_observations_unique": 2278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "R(meas)",
          "value": 0.306
        },
        {
          "type": "R(pim)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.420],
      "number_observations_unique": 2318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "R(pim)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.530],
      "number_observations_unique": 2316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.650],
      "number_observations_unique": 2252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.800],
      "number_observations_unique": 2247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.970],
      "number_observations_unique": 2255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [4.440,4.180],
      "number_observations_unique": 2298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.440],
      "number_observations_unique": 2303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [5.270,4.790],
      "number_observations_unique": 2292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [6.030,5.270],
      "number_observations_unique": 2310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.030],
      "number_observations_unique": 2263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.590],
      "number_observations_unique": 2230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.800	7.590	2.850
R(merge)	0.1430	0.0420	1.0570
R(meas)	0.1640	0.0490	1.2290
R(pim)	0.0800	0.0230	0.6140
CC(1/2)	-	0.994	0.478
Completeness [%]	99.1	96.7	98.2
Multiplicity	4.0	3.9	3.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.590	0.0420	0.0490	0.0230	0.994	96.7	3.9
7.590	-	6.030	0.0570	0.0660	0.0320	0.990	98.3	4.0
6.030	-	5.270	0.0630	0.0720	0.0350	0.989	99.8	4.2
5.270	-	4.790	0.0650	0.0750	0.0360	0.988	99.7	4.3
4.790	-	4.440	0.0680	0.0780	0.0370	0.989	99.9	4.3
4.440	-	4.180	0.0740	0.0850	0.0420	0.988	99.4	4.0
4.180	-	3.970	0.0880	0.1030	0.0530	0.982	97.3	3.5
3.970	-	3.800	0.1120	0.1290	0.0630	0.981	97.8	4.0
3.800	-	3.650	0.1470	0.1690	0.0830	0.968	99.4	4.0
3.650	-	3.530	0.1660	0.1910	0.0930	0.963	99.4	4.1
3.530	-	3.420	0.2100	0.2410	0.1170	0.949	99.5	4.1
3.420	-	3.320	0.2670	0.3060	0.1480	0.929	99.5	4.1
3.320	-	3.230	0.3280	0.3760	0.1810	0.902	99.8	4.2
3.230	-	3.150	0.3840	0.4400	0.2130	0.875	100.0	4.1
3.150	-	3.080	0.4920	0.5630	0.2700	0.804	99.8	4.2
3.080	-	3.020	0.6170	0.7070	0.3410	0.739	99.9	4.2
3.020	-	2.960	0.7610	0.8710	0.4190	0.663	99.9	4.2
2.960	-	2.900	0.8070	0.9240	0.4450	0.627	99.9	4.2
2.900	-	2.850	1.0570	1.2290	0.6140	0.478	98.2	3.6
2.850	-	2.800	1.1310	1.3270	0.6780	0.383	97.9	3.5