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

Data quality metrics extracted from 8dgx.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": "c27311ea779df84c03596012017b4d7e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 68.997,
    "b": 66.499,
    "c": 94.386,
    "alpha": 90.00,
    "beta": 107.76,
    "gamma": 90.00
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.89],
    "number_observations_unique": 17356,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "R(meas)",
        "value": 0.100
      },
      {
        "type": "R(pim)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 6.400
      },
      {
        "type": "Completeness",
        "value": 94.400
      },
      {
        "type": "Redundancy",
        "value": 3.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.950,2.900],
      "number_observations_unique": 631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.725
        },
        {
          "type": "R(meas)",
          "value": 0.890
        },
        {
          "type": "R(pim)",
          "value": 0.509
        },
        {
          "type": "Completeness",
          "value": 73.000
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.450
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.950],
      "number_observations_unique": 692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.676
        },
        {
          "type": "R(meas)",
          "value": 0.829
        },
        {
          "type": "R(pim)",
          "value": 0.474
        },
        {
          "type": "Completeness",
          "value": 75.500
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.485
        }
      ]
    },
    {
      "resolution_limits": [3.060,3.000],
      "number_observations_unique": 743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.550
        },
        {
          "type": "R(meas)",
          "value": 0.670
        },
        {
          "type": "R(pim)",
          "value": 0.377
        },
        {
          "type": "Completeness",
          "value": 82.100
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.747
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.060],
      "number_observations_unique": 776,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.520
        },
        {
          "type": "R(meas)",
          "value": 0.633
        },
        {
          "type": "R(pim)",
          "value": 0.357
        },
        {
          "type": "Completeness",
          "value": 84.600
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.766
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.120],
      "number_observations_unique": 824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "R(meas)",
          "value": 0.509
        },
        {
          "type": "R(pim)",
          "value": 0.294
        },
        {
          "type": "Completeness",
          "value": 88.800
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.793
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.190],
      "number_observations_unique": 841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "R(meas)",
          "value": 0.544
        },
        {
          "type": "R(pim)",
          "value": 0.308
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.792
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.270],
      "number_observations_unique": 886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.348
        },
        {
          "type": "R(meas)",
          "value": 0.425
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.891
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.350],
      "number_observations_unique": 894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "R(meas)",
          "value": 0.356
        },
        {
          "type": "R(pim)",
          "value": 0.197
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.440],
      "number_observations_unique": 926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.323
        },
        {
          "type": "R(pim)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.540],
      "number_observations_unique": 911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "R(meas)",
          "value": 0.265
        },
        {
          "type": "R(pim)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.650],
      "number_observations_unique": 905,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.780],
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.179
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.940],
      "number_observations_unique": 910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [4.330,4.110],
      "number_observations_unique": 917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.330],
      "number_observations_unique": 915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.600],
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.460,4.960],
      "number_observations_unique": 901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [6.240,5.460],
      "number_observations_unique": 930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [7.860,6.240],
      "number_observations_unique": 941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.860],
      "number_observations_unique": 957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.890	7.860	2.950
R(merge)	0.0820	0.0430	0.6760
R(meas)	0.1000	0.0530	0.8290
R(pim)	0.0560	0.0290	0.4740
CC(1/2)	-	0.994	0.485
Completeness [%]	94.4	99.1	75.5
Multiplicity	3.0	3.0	2.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.860	0.0430	0.0530	0.0290	0.994	99.1	3.0
7.860	-	6.240	0.0540	0.0650	0.0360	0.991	99.5	3.1
6.240	-	5.460	0.0630	0.0760	0.0420	0.988	99.5	3.2
5.460	-	4.960	0.0630	0.0770	0.0440	0.990	98.9	2.9
4.960	-	4.600	0.0680	0.0820	0.0450	0.991	99.3	3.1
4.600	-	4.330	0.0810	0.0980	0.0540	0.987	99.0	3.2
4.330	-	4.110	0.0920	0.1110	0.0620	0.985	99.6	3.2
4.110	-	3.940	0.1190	0.1450	0.0810	0.974	99.7	3.0
3.940	-	3.780	0.1460	0.1790	0.1010	0.963	99.8	2.9
3.780	-	3.650	0.1660	0.2020	0.1130	0.970	99.5	3.1
3.650	-	3.540	0.2200	0.2650	0.1460	0.955	99.5	3.2
3.540	-	3.440	0.2680	0.3230	0.1780	0.920	99.4	3.2
3.440	-	3.350	0.2950	0.3560	0.1970	0.924	99.0	3.1
3.350	-	3.270	0.3480	0.4250	0.2410	0.891	96.2	2.9
3.270	-	3.190	0.4460	0.5440	0.3080	0.792	94.2	2.7
3.190	-	3.120	0.4130	0.5090	0.2940	0.793	88.8	2.7
3.120	-	3.060	0.5200	0.6330	0.3570	0.766	84.6	2.7
3.060	-	3.000	0.5500	0.6700	0.3770	0.747	82.1	2.6
3.000	-	2.950	0.6760	0.8290	0.4740	0.485	75.5	2.6
2.950	-	2.900	0.7250	0.8900	0.5090	0.450	73.0	2.6