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

Data quality metrics extracted from 5bw9.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": "013f4d57f1ddb24f04a48f9209e030db",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 468.479,
    "b": 159.740,
    "c": 245.040,
    "alpha": 90.00,
    "beta": 113.88,
    "gamma": 90.00
  },
  "wavelengths": [0.97820],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.0101,7.000],
    "number_observations": 222178,
    "number_observations_unique": 26115,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.189
      },
      {
        "type": "R(meas)",
        "value": 0.201
      },
      {
        "type": "R(pim)",
        "value": 0.094
      },
      {
        "type": "I/SigI",
        "value": 4.700
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 8.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [7.120,7.000],
      "number_observations_unique": 1293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.876
        },
        {
          "type": "R(meas)",
          "value": 0.933
        },
        {
          "type": "R(pim)",
          "value": 0.821
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.355
        }
      ]
    },
    {
      "resolution_limits": [7.250,7.120],
      "number_observations_unique": 1312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.630
        },
        {
          "type": "R(meas)",
          "value": 0.671
        },
        {
          "type": "R(pim)",
          "value": 0.717
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.348
        }
      ]
    },
    {
      "resolution_limits": [7.390,7.250],
      "number_observations_unique": 1264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "R(meas)",
          "value": 0.535
        },
        {
          "type": "R(pim)",
          "value": 0.604
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.456
        }
      ]
    },
    {
      "resolution_limits": [7.540,7.390],
      "number_observations_unique": 1328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.412
        },
        {
          "type": "R(meas)",
          "value": 0.438
        },
        {
          "type": "R(pim)",
          "value": 0.582
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.489
        }
      ]
    },
    {
      "resolution_limits": [7.700,7.540],
      "number_observations_unique": 1294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "R(meas)",
          "value": 0.332
        },
        {
          "type": "R(pim)",
          "value": 0.472
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.578
        }
      ]
    },
    {
      "resolution_limits": [7.880,7.700],
      "number_observations_unique": 1290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "R(meas)",
          "value": 0.255
        },
        {
          "type": "R(pim)",
          "value": 0.395
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.664
        }
      ]
    },
    {
      "resolution_limits": [8.070,7.880],
      "number_observations_unique": 1294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "R(pim)",
          "value": 0.318
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.737
        }
      ]
    },
    {
      "resolution_limits": [8.290,8.070],
      "number_observations_unique": 1287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "R(pim)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.848
        }
      ]
    },
    {
      "resolution_limits": [8.530,8.290],
      "number_observations_unique": 1302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.183
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [8.800,8.530],
      "number_observations_unique": 1318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [9.110,8.800],
      "number_observations_unique": 1293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [9.480,9.110],
      "number_observations_unique": 1279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [9.900,9.480],
      "number_observations_unique": 1317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [10.410,9.900],
      "number_observations_unique": 1301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [11.050,10.410],
      "number_observations_unique": 1303,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [11.890,11.050],
      "number_observations_unique": 1313,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [13.040,11.890],
      "number_observations_unique": 1322,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [14.850,13.040],
      "number_observations_unique": 1309,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [18.400,14.850],
      "number_observations_unique": 1331,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [40.000,18.400],
      "number_observations_unique": 1365,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.010	40.000	7.250
High resolution limit [Å]	7.000	18.400	7.120
R(merge)	0.1890	-	0.6300
R(meas)	0.2010	-	0.6710
R(pim)	0.0940	0.0350	0.7170
CC(1/2)	-	0.994	0.348
Completeness [%]	100.0	100.0	100.0
Multiplicity	8.5	8.1	8.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
40.000	-	18.400	-	-	0.0350	0.994	100.0	8.1
18.400	-	14.850	-	-	0.0440	0.993	100.0	8.4
14.850	-	13.040	-	-	0.0460	0.989	100.0	8.5
13.040	-	11.890	-	-	0.0500	0.991	100.0	8.5
11.890	-	11.050	-	-	0.0500	0.991	100.0	8.5
11.050	-	10.410	-	-	0.0550	0.990	100.0	8.6
10.410	-	9.900	0.0930	0.1000	0.0630	0.988	100.0	8.6
9.900	-	9.480	0.1210	0.1290	0.0780	0.979	100.0	8.6
9.480	-	9.110	0.1250	0.1330	0.0870	0.984	100.0	8.6
9.110	-	8.800	0.1360	0.1450	0.1130	0.961	100.0	8.6
8.800	-	8.530	0.1380	0.1470	0.1490	0.933	100.0	8.6
8.530	-	8.290	0.1530	0.1620	0.1830	0.912	100.0	8.6
8.290	-	8.070	0.1740	0.1860	0.2290	0.848	100.0	8.6
8.070	-	7.880	0.2160	0.2300	0.3180	0.737	100.0	8.6
7.880	-	7.700	0.2400	0.2550	0.3950	0.664	100.0	8.5
7.700	-	7.540	0.3120	0.3320	0.4720	0.578	100.0	8.6
7.540	-	7.390	0.4120	0.4380	0.5820	0.489	100.0	8.5
7.390	-	7.250	0.5020	0.5350	0.6040	0.456	100.0	8.6
7.250	-	7.120	0.6300	0.6710	0.7170	0.348	100.0	8.4
7.120	-	7.000	0.8760	0.9330	0.8210	0.355	100.0	8.4