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

Data quality metrics extracted from 5i0a.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": "ccbf0e1918ff3ea8ea567734d5859f06",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 57.269,
    "b": 64.051,
    "c": 37.167,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07110],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.000,1.500],
    "number_observations": 159217,
    "number_observations_unique": 22614,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "R(meas)",
        "value": 0.071
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 12.900
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 7.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.530,1.500],
      "number_observations_unique": 1112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.603
        },
        {
          "type": "R(meas)",
          "value": 0.657
        },
        {
          "type": "R(pim)",
          "value": 0.255
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.530],
      "number_observations_unique": 1123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.534
        },
        {
          "type": "R(meas)",
          "value": 0.578
        },
        {
          "type": "R(pim)",
          "value": 0.219
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.550],
      "number_observations_unique": 1091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.510
        },
        {
          "type": "R(meas)",
          "value": 0.551
        },
        {
          "type": "R(pim)",
          "value": 0.206
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.934
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.580],
      "number_observations_unique": 1116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.476
        },
        {
          "type": "R(meas)",
          "value": 0.514
        },
        {
          "type": "R(pim)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [1.650,1.620],
      "number_observations_unique": 1115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "R(meas)",
          "value": 0.465
        },
        {
          "type": "R(pim)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.650],
      "number_observations_unique": 1124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.355
        },
        {
          "type": "R(meas)",
          "value": 0.382
        },
        {
          "type": "R(pim)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.690],
      "number_observations_unique": 1093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "R(meas)",
          "value": 0.342
        },
        {
          "type": "R(pim)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.730],
      "number_observations_unique": 1119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.780],
      "number_observations_unique": 1111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.830],
      "number_observations_unique": 1126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.890],
      "number_observations_unique": 1138,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.960],
      "number_observations_unique": 1096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.040],
      "number_observations_unique": 1135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.130],
      "number_observations_unique": 1112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.240],
      "number_observations_unique": 1147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.380],
      "number_observations_unique": 1125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.560],
      "number_observations_unique": 1146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.820],
      "number_observations_unique": 1158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.230],
      "number_observations_unique": 1184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [100.000,4.070],
      "number_observations_unique": 1243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	100.000	100.000	1.550
High resolution limit [Å]	1.500	4.070	1.530
R(merge)	0.0660	0.0430	0.5340
R(meas)	0.0710	0.0460	0.5780
R(pim)	0.0260	0.0170	0.2190
CC(1/2)	-	0.999	0.943
Completeness [%]	99.9	99.2	99.6
Multiplicity	7.0	6.5	6.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
100.000	-	4.070	0.0430	0.0460	0.0170	0.999	99.2	6.5
4.070	-	3.230	0.0400	0.0440	0.0160	0.999	99.9	7.0
3.230	-	2.820	0.0470	0.0510	0.0190	0.999	100.0	7.1
2.820	-	2.560	0.0580	0.0630	0.0230	0.998	100.0	7.2
2.560	-	2.380	0.0650	0.0700	0.0260	0.998	100.0	7.2
2.380	-	2.240	0.0690	0.0740	0.0270	0.997	100.0	7.2
2.240	-	2.130	0.0770	0.0830	0.0310	0.997	100.0	7.2
2.130	-	2.040	0.0910	0.0980	0.0360	0.997	100.0	7.1
2.040	-	1.960	0.1110	0.1200	0.0440	0.996	100.0	7.2
1.960	-	1.890	0.1250	0.1350	0.0500	0.995	100.0	7.1
1.890	-	1.830	0.1600	0.1730	0.0650	0.990	100.0	7.1
1.830	-	1.780	0.2070	0.2230	0.0830	0.987	100.0	7.2
1.780	-	1.730	0.2430	0.2620	0.0970	0.985	100.0	7.1
1.730	-	1.690	0.3170	0.3420	0.1260	0.974	100.0	7.2
1.690	-	1.650	0.3550	0.3820	0.1420	0.970	100.0	7.1
1.650	-	1.620	0.4320	0.4650	0.1730	0.950	100.0	7.1
1.620	-	1.580	0.4760	0.5140	0.1920	0.952	100.0	7.0
1.580	-	1.550	0.5100	0.5510	0.2060	0.934	100.0	7.0
1.550	-	1.530	0.5340	0.5780	0.2190	0.943	99.6	6.7
1.530	-	1.500	0.6030	0.6570	0.2550	0.875	100.0	6.5