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

Data quality metrics extracted from 7jhu.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": "c91a3fe818073f9d3fb59e4340221a9d",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 113.869,
    "b": 113.869,
    "c": 50.807,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.150],
    "number_observations_unique": 3676,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.136
      },
      {
        "type": "R(meas)",
        "value": 0.149
      },
      {
        "type": "R(pim)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 6.000
      },
      {
        "type": "Completeness",
        "value": 86.400
      },
      {
        "type": "Redundancy",
        "value": 6.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.905
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.200,3.150],
      "number_observations_unique": 78,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.423
        },
        {
          "type": "R(meas)",
          "value": 0.472
        },
        {
          "type": "R(pim)",
          "value": 0.201
        },
        {
          "type": "Completeness",
          "value": 35.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.867
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.200],
      "number_observations_unique": 73,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.295
        },
        {
          "type": "R(pim)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 37.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.260],
      "number_observations_unique": 108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "R(meas)",
          "value": 0.454
        },
        {
          "type": "R(pim)",
          "value": 0.206
        },
        {
          "type": "Completeness",
          "value": 50.200
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.895
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.330],
      "number_observations_unique": 160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.355
        },
        {
          "type": "R(meas)",
          "value": 0.424
        },
        {
          "type": "R(pim)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 66.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.171
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.390],
      "number_observations_unique": 150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.457
        },
        {
          "type": "R(meas)",
          "value": 0.514
        },
        {
          "type": "R(pim)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 73.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.869
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.470],
      "number_observations_unique": 180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "R(meas)",
          "value": 0.565
        },
        {
          "type": "R(pim)",
          "value": 0.238
        },
        {
          "type": "Completeness",
          "value": 84.100
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.895
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.550],
      "number_observations_unique": 183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.651
        },
        {
          "type": "R(meas)",
          "value": 0.726
        },
        {
          "type": "R(pim)",
          "value": 0.313
        },
        {
          "type": "Completeness",
          "value": 87.100
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.817
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.640],
      "number_observations_unique": 199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.029
        },
        {
          "type": "R(meas)",
          "value": 1.138
        },
        {
          "type": "R(pim)",
          "value": 0.474
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.639
        }
      ]
    },
    {
      "resolution_limits": [3.840,3.730],
      "number_observations_unique": 204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.170
        },
        {
          "type": "R(meas)",
          "value": 1.286
        },
        {
          "type": "R(pim)",
          "value": 0.520
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.739
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.840],
      "number_observations_unique": 218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.866
        },
        {
          "type": "R(meas)",
          "value": 0.940
        },
        {
          "type": "R(pim)",
          "value": 0.361
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.785
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.970],
      "number_observations_unique": 217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.556
        },
        {
          "type": "R(meas)",
          "value": 0.598
        },
        {
          "type": "R(pim)",
          "value": 0.216
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.876
        }
      ]
    },
    {
      "resolution_limits": [4.270,4.110],
      "number_observations_unique": 214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.512
        },
        {
          "type": "R(meas)",
          "value": 0.544
        },
        {
          "type": "R(pim)",
          "value": 0.183
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.270],
      "number_observations_unique": 207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.431
        },
        {
          "type": "R(meas)",
          "value": 0.458
        },
        {
          "type": "R(pim)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.470],
      "number_observations_unique": 209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "R(meas)",
          "value": 0.416
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.700],
      "number_observations_unique": 209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.283
        },
        {
          "type": "R(pim)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [5.380,5.000],
      "number_observations_unique": 214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "R(meas)",
          "value": 0.209
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [5.930,5.380],
      "number_observations_unique": 211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.930],
      "number_observations_unique": 218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [8.540,6.780],
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.540],
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.891
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.260
High resolution limit [Å]	3.150	8.540	3.200
R(merge)	0.1360	0.1310	0.2630
R(meas)	0.1490	0.1440	0.2950
R(pim)	0.0580	0.0570	0.1280
CC(1/2)	0.905	0.891	0.966
Completeness [%]	86.4	100.0	37.1
Multiplicity	6.9	8.9	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	-	8.540	0.1310	0.1440	0.0570	0.891	100.0	8.9
8.540	-	6.780	0.0980	0.1040	0.0360	0.987	100.0	8.4
6.780	-	5.930	0.1380	0.1460	0.0490	0.964	100.0	9.0
5.930	-	5.380	0.1440	0.1520	0.0500	0.987	100.0	9.3
5.380	-	5.000	0.1960	0.2090	0.0730	0.972	99.1	8.1
5.000	-	4.700	0.2660	0.2830	0.0960	0.949	100.0	8.7
4.700	-	4.470	0.3920	0.4160	0.1380	0.950	100.0	8.9
4.470	-	4.270	0.4310	0.4580	0.1520	0.952	100.0	9.0
4.270	-	4.110	0.5120	0.5440	0.1830	0.924	100.0	8.7
4.110	-	3.970	0.5560	0.5980	0.2160	0.876	100.0	7.3
3.970	-	3.840	0.8660	0.9400	0.3610	0.785	99.1	6.5
3.840	-	3.730	1.1700	1.2860	0.5200	0.739	99.0	5.6
3.730	-	3.640	1.0290	1.1380	0.4740	0.639	97.5	5.1
3.640	-	3.550	0.6510	0.7260	0.3130	0.817	87.1	4.5
3.550	-	3.470	0.5090	0.5650	0.2380	0.895	84.1	4.2
3.470	-	3.390	0.4570	0.5140	0.2280	0.869	73.9	3.6
3.390	-	3.330	0.3550	0.4240	0.2150	0.171	66.1	3.8
3.330	-	3.260	0.4000	0.4540	0.2060	0.895	50.2	3.5
3.260	-	3.200	0.2630	0.2950	0.1280	0.966	37.1	3.5
3.200	-	3.150	0.4230	0.4720	0.2010	0.867	35.3	3.7