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

Data quality metrics extracted from 6wsr.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": "d825b31390ce457e5aca1adc4334f2d5",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 68.908,
    "b": 68.908,
    "c": 62.094,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.850],
    "number_observations_unique": 4213,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "R(meas)",
        "value": 0.079
      },
      {
        "type": "R(pim)",
        "value": 0.019
      },
      {
        "type": "I/SigI",
        "value": 8.700
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 19.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.917
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.746
        },
        {
          "type": "R(meas)",
          "value": 0.766
        },
        {
          "type": "R(pim)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.900],
      "number_observations_unique": 194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.547
        },
        {
          "type": "R(meas)",
          "value": 0.561
        },
        {
          "type": "R(pim)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.950],
      "number_observations_unique": 216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.415
        },
        {
          "type": "R(meas)",
          "value": 0.426
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.070,3.010],
      "number_observations_unique": 201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.289
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.140,3.070],
      "number_observations_unique": 209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.140],
      "number_observations_unique": 208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.210],
      "number_observations_unique": 200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.290],
      "number_observations_unique": 207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.380],
      "number_observations_unique": 204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.200
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.480],
      "number_observations_unique": 206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.590],
      "number_observations_unique": 213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.720],
      "number_observations_unique": 213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.870],
      "number_observations_unique": 205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.260,4.040],
      "number_observations_unique": 210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.260],
      "number_observations_unique": 211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.870,4.520],
      "number_observations_unique": 218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.360,4.870],
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.140,5.360],
      "number_observations_unique": 219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [7.730,6.140],
      "number_observations_unique": 224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.730],
      "number_observations_unique": 231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 16.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.850	7.730	2.900
R(merge)	0.0760	0.0720	0.5470
R(meas)	0.0790	0.0750	0.5610
R(pim)	0.0190	0.0200	0.1240
CC(1/2)	0.917	0.942	0.967
Completeness [%]	99.8	95.9	100.0
Multiplicity	19.1	16.6	19.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.730	0.0720	0.0750	0.0200	0.942	95.9	16.6
7.730	-	6.140	0.0570	0.0590	0.0140	0.996	100.0	18.3
6.140	-	5.360	0.0670	0.0690	0.0150	0.996	100.0	19.5
5.360	-	4.870	0.0650	0.0670	0.0160	0.998	100.0	17.7
4.870	-	4.520	0.0790	0.0810	0.0180	0.996	100.0	19.6
4.520	-	4.260	0.0780	0.0800	0.0180	0.995	100.0	19.9
4.260	-	4.040	0.0750	0.0770	0.0180	0.999	100.0	19.6
4.040	-	3.870	0.0920	0.0950	0.0220	0.997	100.0	17.7
3.870	-	3.720	0.0910	0.0930	0.0210	0.997	100.0	19.2
3.720	-	3.590	0.0970	0.0990	0.0220	0.998	100.0	19.8
3.590	-	3.480	0.0950	0.0970	0.0210	0.999	100.0	20.1
3.480	-	3.380	0.0880	0.0900	0.0190	1.000	100.0	20.2
3.380	-	3.290	0.0990	0.1010	0.0220	0.999	100.0	20.0
3.290	-	3.210	0.0970	0.1000	0.0230	0.998	100.0	17.7
3.210	-	3.140	0.1280	0.1320	0.0290	0.998	100.0	18.9
3.140	-	3.070	0.1340	0.1380	0.0310	0.998	100.0	19.2
3.070	-	3.010	0.2820	0.2890	0.0640	0.993	100.0	20.0
3.010	-	2.950	0.4150	0.4260	0.0950	0.983	100.0	19.8
2.950	-	2.900	0.5470	0.5610	0.1240	0.967	100.0	19.8
2.900	-	2.850	0.7460	0.7660	0.1710	0.916	100.0	19.4