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

Data quality metrics extracted from 6ire.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": "32a7ab591911a88c9b04168f0110f86f",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 117.946,
    "b": 157.213,
    "c": 60.986,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.250],
    "number_observations": 56563,
    "number_observations_unique": 9527,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "R(meas)",
        "value": 0.091
      },
      {
        "type": "R(pim)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 8.400
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 5.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.310,3.250],
      "number_observations_unique": 475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.854
        },
        {
          "type": "R(meas)",
          "value": 0.937
        },
        {
          "type": "R(pim)",
          "value": 0.381
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.622
        }
      ]
    },
    {
      "resolution_limits": [3.370,3.310],
      "number_observations_unique": 474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.701
        },
        {
          "type": "R(meas)",
          "value": 0.769
        },
        {
          "type": "R(pim)",
          "value": 0.314
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.678
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.370],
      "number_observations_unique": 485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.512
        },
        {
          "type": "R(meas)",
          "value": 0.561
        },
        {
          "type": "R(pim)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.751
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.430],
      "number_observations_unique": 443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.438
        },
        {
          "type": "R(meas)",
          "value": 0.481
        },
        {
          "type": "R(pim)",
          "value": 0.196
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.830
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.500],
      "number_observations_unique": 474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "R(meas)",
          "value": 0.427
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.580],
      "number_observations_unique": 472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "R(meas)",
          "value": 0.357
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [3.750,3.660],
      "number_observations_unique": 463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "R(meas)",
          "value": 0.329
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.750],
      "number_observations_unique": 478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.272
        },
        {
          "type": "R(pim)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.850],
      "number_observations_unique": 456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "R(meas)",
          "value": 0.248
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.970],
      "number_observations_unique": 479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [4.240,4.090],
      "number_observations_unique": 456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.410,4.240],
      "number_observations_unique": 488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.410],
      "number_observations_unique": 463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.850,4.610],
      "number_observations_unique": 484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.850],
      "number_observations_unique": 480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.560,5.160],
      "number_observations_unique": 484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.110,5.560],
      "number_observations_unique": 486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [7.000,6.110],
      "number_observations_unique": 479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [8.810,7.000],
      "number_observations_unique": 500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.810],
      "number_observations_unique": 508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "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	3.370
High resolution limit [Å]	3.250	8.810	3.310
R(merge)	0.0830	0.0240	0.7010
R(meas)	0.0910	0.0260	0.7690
R(pim)	0.0370	0.0110	0.3140
CC(1/2)	-	0.999	0.678
Completeness [%]	99.6	94.4	100.0
Multiplicity	5.9	5.3	5.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	8.810	0.0240	0.0260	0.0110	0.999	94.4	5.3
8.810	-	7.000	0.0340	0.0370	0.0150	0.999	99.6	5.9
7.000	-	6.110	0.0530	0.0580	0.0230	0.998	99.8	6.1
6.110	-	5.560	0.0730	0.0800	0.0320	0.997	100.0	6.0
5.560	-	5.160	0.0790	0.0870	0.0350	0.996	100.0	6.1
5.160	-	4.850	0.0780	0.0850	0.0340	0.997	100.0	6.2
4.850	-	4.610	0.0920	0.1010	0.0400	0.997	100.0	6.1
4.610	-	4.410	0.0930	0.1020	0.0410	0.994	99.8	6.1
4.410	-	4.240	0.1130	0.1230	0.0490	0.994	99.8	6.1
4.240	-	4.090	0.1510	0.1650	0.0660	0.990	100.0	6.1
4.090	-	3.970	0.1880	0.2060	0.0830	0.983	100.0	6.2
3.970	-	3.850	0.2250	0.2480	0.1010	0.977	99.6	5.9
3.850	-	3.750	0.2450	0.2720	0.1160	0.963	99.6	5.4
3.750	-	3.660	0.2980	0.3290	0.1360	0.918	99.8	5.7
3.660	-	3.580	0.3240	0.3570	0.1470	0.919	99.8	5.8
3.580	-	3.500	0.3880	0.4270	0.1750	0.877	100.0	5.8
3.500	-	3.430	0.4380	0.4810	0.1960	0.830	100.0	5.9
3.430	-	3.370	0.5120	0.5610	0.2280	0.751	100.0	6.0
3.370	-	3.310	0.7010	0.7690	0.3140	0.678	100.0	5.9
3.310	-	3.250	0.8540	0.9370	0.3810	0.622	100.0	5.9