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

Data quality metrics extracted from 7tgf.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": "4d915b62d8d759e12f2769c21071130a",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 50.830,
    "b": 50.830,
    "c": 260.009,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.3470],
    "number_observations_unique": 77109,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "R(meas)",
        "value": 0.077
      },
      {
        "type": "R(pim)",
        "value": 0.022
      },
      {
        "type": "I/SigI",
        "value": 5.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 11.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.370,1.350],
      "number_observations_unique": 3793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.084
        },
        {
          "type": "R(meas)",
          "value": 2.213
        },
        {
          "type": "R(pim)",
          "value": 0.735
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.523
        }
      ]
    },
    {
      "resolution_limits": [1.400,1.370],
      "number_observations_unique": 3726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.844
        },
        {
          "type": "R(meas)",
          "value": 1.935
        },
        {
          "type": "R(pim)",
          "value": 0.579
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.688
        }
      ]
    },
    {
      "resolution_limits": [1.430,1.400],
      "number_observations_unique": 3790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.621
        },
        {
          "type": "R(meas)",
          "value": 1.696
        },
        {
          "type": "R(pim)",
          "value": 0.494
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.778
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.430],
      "number_observations_unique": 3795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.327
        },
        {
          "type": "R(meas)",
          "value": 1.388
        },
        {
          "type": "R(pim)",
          "value": 0.403
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.838
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.450],
      "number_observations_unique": 3752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.078
        },
        {
          "type": "R(meas)",
          "value": 1.127
        },
        {
          "type": "R(pim)",
          "value": 0.327
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.879
        }
      ]
    },
    {
      "resolution_limits": [1.520,1.490],
      "number_observations_unique": 3804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.813
        },
        {
          "type": "R(meas)",
          "value": 0.851
        },
        {
          "type": "R(pim)",
          "value": 0.249
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.520],
      "number_observations_unique": 3789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.616
        },
        {
          "type": "R(meas)",
          "value": 0.647
        },
        {
          "type": "R(pim)",
          "value": 0.196
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [1.600,1.560],
      "number_observations_unique": 3817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.500
        },
        {
          "type": "R(meas)",
          "value": 0.523
        },
        {
          "type": "R(pim)",
          "value": 0.151
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [1.650,1.600],
      "number_observations_unique": 3812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.414
        },
        {
          "type": "R(meas)",
          "value": 0.432
        },
        {
          "type": "R(pim)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.650],
      "number_observations_unique": 3808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.321
        },
        {
          "type": "R(meas)",
          "value": 0.335
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.700],
      "number_observations_unique": 3816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "R(meas)",
          "value": 0.260
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.760],
      "number_observations_unique": 3814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.830],
      "number_observations_unique": 3819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.920],
      "number_observations_unique": 3843,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.020],
      "number_observations_unique": 3879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.140],
      "number_observations_unique": 3883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.310],
      "number_observations_unique": 3899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.540],
      "number_observations_unique": 3936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.660,2.910],
      "number_observations_unique": 4027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.660],
      "number_observations_unique": 4307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.400
High resolution limit [Å]	1.347	3.660	1.370
R(merge)	0.0740	0.0440	1.8440
R(meas)	0.0770	0.0460	1.9350
R(pim)	0.0220	0.0130	0.5790
CC(1/2)	-	0.999	0.688
Completeness [%]	100.0	99.9	100.0
Multiplicity	11.7	11.8	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	-	3.660	0.0440	0.0460	0.0130	0.999	99.9	11.8
3.660	-	2.910	0.0470	0.0490	0.0140	0.999	100.0	11.7
2.910	-	2.540	0.0530	0.0550	0.0150	0.999	100.0	12.8
2.540	-	2.310	0.0600	0.0630	0.0180	0.998	100.0	12.2
2.310	-	2.140	0.0710	0.0740	0.0210	0.998	100.0	12.0
2.140	-	2.020	0.0860	0.0900	0.0250	0.997	100.0	12.5
2.020	-	1.920	0.1060	0.1100	0.0310	0.997	100.0	12.7
1.920	-	1.830	0.1400	0.1470	0.0420	0.995	99.9	12.0
1.830	-	1.760	0.1830	0.1910	0.0560	0.993	100.0	11.3
1.760	-	1.700	0.2490	0.2600	0.0750	0.988	100.0	12.1
1.700	-	1.650	0.3210	0.3350	0.0950	0.982	100.0	12.2
1.650	-	1.600	0.4140	0.4320	0.1220	0.975	100.0	12.3
1.600	-	1.560	0.5000	0.5230	0.1510	0.968	100.0	12.0
1.560	-	1.520	0.6160	0.6470	0.1960	0.937	100.0	10.8
1.520	-	1.490	0.8130	0.8510	0.2490	0.924	100.0	11.5
1.490	-	1.450	1.0780	1.1270	0.3270	0.879	100.0	11.8
1.450	-	1.430	1.3270	1.3880	0.4030	0.838	100.0	11.7
1.430	-	1.400	1.6210	1.6960	0.4940	0.778	100.0	11.7
1.400	-	1.370	1.8440	1.9350	0.5790	0.688	100.0	11.0
1.370	-	1.350	2.0840	2.2130	0.7350	0.523	100.0	8.7