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

Data quality metrics extracted from 7vf6.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": "211e9f26e210de07769cf26e48c5581f",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 111.534,
    "b": 111.534,
    "c": 58.277,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.700],
    "number_observations": 427033,
    "number_observations_unique": 78554,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.143
      },
      {
        "type": "R(meas)",
        "value": 0.159
      },
      {
        "type": "R(pim)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 6.700
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 5.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.700],
      "number_observations_unique": 3940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.782
        },
        {
          "type": "R(meas)",
          "value": 0.869
        },
        {
          "type": "R(pim)",
          "value": 0.378
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.698
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.730],
      "number_observations_unique": 3864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.662
        },
        {
          "type": "R(meas)",
          "value": 0.736
        },
        {
          "type": "R(pim)",
          "value": 0.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.763
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.760],
      "number_observations_unique": 3929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.582
        },
        {
          "type": "R(meas)",
          "value": 0.652
        },
        {
          "type": "R(pim)",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.791
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.790],
      "number_observations_unique": 3900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.516
        },
        {
          "type": "R(meas)",
          "value": 0.579
        },
        {
          "type": "R(pim)",
          "value": 0.258
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.830
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.830],
      "number_observations_unique": 3896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.451
        },
        {
          "type": "R(meas)",
          "value": 0.499
        },
        {
          "type": "R(pim)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.883
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.870],
      "number_observations_unique": 3898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "R(meas)",
          "value": 0.442
        },
        {
          "type": "R(pim)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.910],
      "number_observations_unique": 3921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.341
        },
        {
          "type": "R(meas)",
          "value": 0.376
        },
        {
          "type": "R(pim)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.960],
      "number_observations_unique": 3918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.314
        },
        {
          "type": "R(pim)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.020],
      "number_observations_unique": 3882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.272
        },
        {
          "type": "R(pim)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
      "number_observations_unique": 3918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(meas)",
          "value": 0.234
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.140],
      "number_observations_unique": 3904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "R(pim)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.220],
      "number_observations_unique": 3937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.204
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.310],
      "number_observations_unique": 3927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.410],
      "number_observations_unique": 3914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.540],
      "number_observations_unique": 3903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.700],
      "number_observations_unique": 3951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.910],
      "number_observations_unique": 3946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.200],
      "number_observations_unique": 3963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.610,3.660],
      "number_observations_unique": 3968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.610],
      "number_observations_unique": 4075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	4.610	1.730
R(merge)	0.1430	0.0780	0.6620
R(meas)	0.1590	0.0860	0.7360
R(pim)	0.0680	0.0360	0.3200
CC(1/2)	-	0.991	0.763
Completeness [%]	100.0	99.9	100.0
Multiplicity	5.4	5.5	5.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.610	0.0780	0.0860	0.0360	0.991	99.9	5.5
4.610	-	3.660	0.0830	0.0920	0.0400	0.989	100.0	5.3
3.660	-	3.200	0.0950	0.1050	0.0440	0.987	100.0	5.7
3.200	-	2.910	0.1080	0.1190	0.0490	0.985	100.0	5.8
2.910	-	2.700	0.1190	0.1330	0.0580	0.978	100.0	5.2
2.700	-	2.540	0.1330	0.1480	0.0620	0.980	100.0	5.5
2.540	-	2.410	0.1470	0.1620	0.0680	0.977	100.0	5.6
2.410	-	2.310	0.1580	0.1740	0.0730	0.973	100.0	5.7
2.310	-	2.220	0.1850	0.2040	0.0850	0.969	100.0	5.7
2.220	-	2.140	0.1950	0.2180	0.0960	0.957	100.0	5.1
2.140	-	2.070	0.2100	0.2340	0.1020	0.960	100.0	5.2
2.070	-	2.020	0.2450	0.2720	0.1160	0.953	100.0	5.4
2.020	-	1.960	0.2840	0.3140	0.1330	0.943	100.0	5.5
1.960	-	1.910	0.3410	0.3760	0.1590	0.926	100.0	5.6
1.910	-	1.870	0.4000	0.4420	0.1860	0.903	100.0	5.6
1.870	-	1.830	0.4510	0.4990	0.2120	0.883	100.0	5.5
1.830	-	1.790	0.5160	0.5790	0.2580	0.830	100.0	5.0
1.790	-	1.760	0.5820	0.6520	0.2900	0.791	100.0	5.1
1.760	-	1.730	0.6620	0.7360	0.3200	0.763	100.0	5.3
1.730	-	1.700	0.7820	0.8690	0.3780	0.698	100.0	5.3