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

Data quality metrics extracted from 6xfs.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": "8e79b2028c48e0af9f3bdd84bd6b6cd9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 46.915,
    "b": 170.299,
    "c": 89.947,
    "alpha": 90.00,
    "beta": 89.98,
    "gamma": 90.00
  },
  "wavelengths": [0.97935],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.700],
    "number_observations": 185370,
    "number_observations_unique": 38507,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.160
      },
      {
        "type": "R(meas)",
        "value": 0.178
      },
      {
        "type": "R(pim)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 4.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.750,2.700],
      "number_observations_unique": 1988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.944
        },
        {
          "type": "R(meas)",
          "value": 1.053
        },
        {
          "type": "R(pim)",
          "value": 0.459
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.687
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.750],
      "number_observations_unique": 1882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.762
        },
        {
          "type": "R(meas)",
          "value": 0.850
        },
        {
          "type": "R(pim)",
          "value": 0.371
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.791
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 1875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.746
        },
        {
          "type": "R(meas)",
          "value": 0.832
        },
        {
          "type": "R(pim)",
          "value": 0.362
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.792
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.850],
      "number_observations_unique": 1992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.613
        },
        {
          "type": "R(meas)",
          "value": 0.683
        },
        {
          "type": "R(pim)",
          "value": 0.297
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.811
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.910],
      "number_observations_unique": 1892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.573
        },
        {
          "type": "R(meas)",
          "value": 0.639
        },
        {
          "type": "R(pim)",
          "value": 0.278
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.831
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.970],
      "number_observations_unique": 1911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.534
        },
        {
          "type": "R(meas)",
          "value": 0.594
        },
        {
          "type": "R(pim)",
          "value": 0.256
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.843
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 1923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "R(meas)",
          "value": 0.428
        },
        {
          "type": "R(pim)",
          "value": 0.183
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.120],
      "number_observations_unique": 1912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.370
        },
        {
          "type": "R(meas)",
          "value": 0.412
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations_unique": 1927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.345
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations_unique": 1945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.400],
      "number_observations_unique": 1894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.239
        },
        {
          "type": "R(pim)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.520],
      "number_observations_unique": 1927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.203
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.660],
      "number_observations_unique": 1935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.830],
      "number_observations_unique": 1894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.290,4.030],
      "number_observations_unique": 1956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.290],
      "number_observations_unique": 1927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.620],
      "number_observations_unique": 1924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.080],
      "number_observations_unique": 1932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [7.320,5.810],
      "number_observations_unique": 1928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.320],
      "number_observations_unique": 1943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "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	2.800
High resolution limit [Å]	2.700	7.320	2.750
R(merge)	0.1600	0.0690	0.7620
R(meas)	0.1780	0.0770	0.8500
R(pim)	0.0770	0.0340	0.3710
CC(1/2)	-	0.991	0.791
Completeness [%]	99.8	98.1	100.0
Multiplicity	4.8	4.6	4.7

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	0.0690	0.0770	0.0340	0.991	98.1	4.6
7.320	-	5.810	0.0770	0.0860	0.0380	0.986	99.8	4.8
5.810	-	5.080	0.0860	0.0960	0.0410	0.992	99.8	4.9
5.080	-	4.620	0.0900	0.1000	0.0430	0.991	99.9	4.8
4.620	-	4.290	0.1020	0.1140	0.0490	0.987	99.5	4.9
4.290	-	4.030	0.1180	0.1310	0.0560	0.985	100.0	4.9
4.030	-	3.830	0.1360	0.1510	0.0650	0.985	99.7	4.8
3.830	-	3.660	0.1580	0.1760	0.0760	0.979	99.9	4.9
3.660	-	3.520	0.1830	0.2030	0.0860	0.978	100.0	4.9
3.520	-	3.400	0.2150	0.2390	0.1030	0.959	100.0	4.8
3.400	-	3.300	0.2520	0.2800	0.1200	0.958	99.8	4.8
3.300	-	3.200	0.3110	0.3450	0.1470	0.938	100.0	4.9
3.200	-	3.120	0.3700	0.4120	0.1790	0.921	99.8	4.8
3.120	-	3.040	0.3850	0.4280	0.1830	0.915	99.8	4.9
3.040	-	2.970	0.5340	0.5940	0.2560	0.843	99.9	4.8
2.970	-	2.910	0.5730	0.6390	0.2780	0.831	100.0	4.8
2.910	-	2.850	0.6130	0.6830	0.2970	0.811	100.0	4.8
2.850	-	2.800	0.7460	0.8320	0.3620	0.792	100.0	4.7
2.800	-	2.750	0.7620	0.8500	0.3710	0.791	100.0	4.7
2.750	-	2.700	0.9440	1.0530	0.4590	0.687	100.0	4.7