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

Data quality metrics extracted from 6asg.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": "ba76cdce580fab9da3ce284c3bd5308c",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 280.694,
    "b": 280.694,
    "c": 184.964,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97926],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.800],
    "number_observations": 295018,
    "number_observations_unique": 61395,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.245
      },
      {
        "type": "R(meas)",
        "value": 0.275
      },
      {
        "type": "R(pim)",
        "value": 0.124
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 4.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.870,3.800],
      "number_observations_unique": 2858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.704
        },
        {
          "type": "R(meas)",
          "value": 0.830
        },
        {
          "type": "R(pim)",
          "value": 0.430
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.418
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.870],
      "number_observations_unique": 2958,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.660
        },
        {
          "type": "R(meas)",
          "value": 0.767
        },
        {
          "type": "R(pim)",
          "value": 0.384
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.504
        }
      ]
    },
    {
      "resolution_limits": [4.010,3.940],
      "number_observations_unique": 3033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.616
        },
        {
          "type": "R(meas)",
          "value": 0.704
        },
        {
          "type": "R(pim)",
          "value": 0.335
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.630
        }
      ]
    },
    {
      "resolution_limits": [4.090,4.010],
      "number_observations_unique": 3059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.561
        },
        {
          "type": "R(meas)",
          "value": 0.639
        },
        {
          "type": "R(pim)",
          "value": 0.301
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.666
        }
      ]
    },
    {
      "resolution_limits": [4.180,4.090],
      "number_observations_unique": 3069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.507
        },
        {
          "type": "R(meas)",
          "value": 0.574
        },
        {
          "type": "R(pim)",
          "value": 0.266
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.765
        }
      ]
    },
    {
      "resolution_limits": [4.280,4.180],
      "number_observations_unique": 3099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.474
        },
        {
          "type": "R(meas)",
          "value": 0.535
        },
        {
          "type": "R(pim)",
          "value": 0.245
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.787
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.280],
      "number_observations_unique": 3091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.406
        },
        {
          "type": "R(meas)",
          "value": 0.456
        },
        {
          "type": "R(pim)",
          "value": 0.206
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.857
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.390],
      "number_observations_unique": 3108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "R(meas)",
          "value": 0.402
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [4.640,4.500],
      "number_observations_unique": 3081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "R(meas)",
          "value": 0.358
        },
        {
          "type": "R(pim)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.640],
      "number_observations_unique": 3081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "R(meas)",
          "value": 0.320
        },
        {
          "type": "R(pim)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.940
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.790],
      "number_observations_unique": 3084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.960],
      "number_observations_unique": 3133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "R(meas)",
          "value": 0.300
        },
        {
          "type": "R(pim)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [5.390,5.160],
      "number_observations_unique": 3067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.295
        },
        {
          "type": "R(pim)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [5.670,5.390],
      "number_observations_unique": 3114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [6.030,5.670],
      "number_observations_unique": 3088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [6.490,6.030],
      "number_observations_unique": 3092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [7.150,6.490],
      "number_observations_unique": 3108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [8.180,7.150],
      "number_observations_unique": 3093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [10.290,8.180],
      "number_observations_unique": 3086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50.000,10.290],
      "number_observations_unique": 3093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.940
High resolution limit [Å]	3.800	10.290	3.870
R(merge)	0.2450	0.0650	0.6600
R(meas)	0.2750	0.0720	0.7670
R(pim)	0.1240	0.0300	0.3840
CC(1/2)	-	0.989	0.504
Completeness [%]	99.2	99.7	95.2
Multiplicity	4.8	5.5	3.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	10.290	0.0650	0.0720	0.0300	0.989	99.7	5.5
10.290	-	8.180	0.0800	0.0880	0.0370	0.993	100.0	5.5
8.180	-	7.150	0.1230	0.1350	0.0550	0.991	100.0	5.5
7.150	-	6.490	0.1700	0.1880	0.0780	0.972	100.0	5.4
6.490	-	6.030	0.2110	0.2330	0.0980	0.971	100.0	5.3
6.030	-	5.670	0.2360	0.2610	0.1110	0.967	100.0	5.2
5.670	-	5.390	0.2520	0.2800	0.1190	0.957	100.0	5.2
5.390	-	5.160	0.2660	0.2950	0.1270	0.949	100.0	5.1
5.160	-	4.960	0.2690	0.3000	0.1300	0.947	100.0	5.1
4.960	-	4.790	0.2730	0.3030	0.1310	0.947	100.0	5.0
4.790	-	4.640	0.2870	0.3200	0.1410	0.940	100.0	4.9
4.640	-	4.500	0.3200	0.3580	0.1570	0.914	100.0	4.9
4.500	-	4.390	0.3580	0.4020	0.1790	0.884	99.9	4.8
4.390	-	4.280	0.4060	0.4560	0.2060	0.857	100.0	4.7
4.280	-	4.180	0.4740	0.5350	0.2450	0.787	99.8	4.5
4.180	-	4.090	0.5070	0.5740	0.2660	0.765	99.7	4.4
4.090	-	4.010	0.5610	0.6390	0.3010	0.666	98.9	4.2
4.010	-	3.940	0.6160	0.7040	0.3350	0.630	97.7	4.0
3.940	-	3.870	0.6600	0.7670	0.3840	0.504	95.2	3.5
3.870	-	3.800	0.7040	0.8300	0.4300	0.418	92.3	3.2