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

Data quality metrics extracted from 6p42.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": "ac3c385ab20986ed5bc100ec55346245",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.926,
    "b": 111.918,
    "c": 88.747,
    "alpha": 90.00,
    "beta": 105.63,
    "gamma": 90.00
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.900],
    "number_observations": 107326,
    "number_observations_unique": 17844,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.164
      },
      {
        "type": "R(meas)",
        "value": 0.178
      },
      {
        "type": "R(pim)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 2.600
      },
      {
        "type": "Completeness",
        "value": 93.300
      },
      {
        "type": "Redundancy",
        "value": 6.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.950,2.900],
      "number_observations_unique": 536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.685
        },
        {
          "type": "R(meas)",
          "value": 0.799
        },
        {
          "type": "R(pim)",
          "value": 0.395
        },
        {
          "type": "Completeness",
          "value": 56.400
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.682
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.950],
      "number_observations_unique": 656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.011
        },
        {
          "type": "R(meas)",
          "value": 1.170
        },
        {
          "type": "R(pim)",
          "value": 0.570
        },
        {
          "type": "Completeness",
          "value": 69.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.327
        }
      ]
    },
    {
      "resolution_limits": [3.060,3.000],
      "number_observations_unique": 743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.912
        },
        {
          "type": "R(meas)",
          "value": 1.034
        },
        {
          "type": "R(pim)",
          "value": 0.472
        },
        {
          "type": "Completeness",
          "value": 76.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.450
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.060],
      "number_observations_unique": 791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.806
        },
        {
          "type": "R(meas)",
          "value": 0.904
        },
        {
          "type": "R(pim)",
          "value": 0.399
        },
        {
          "type": "Completeness",
          "value": 85.300
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.671
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.120],
      "number_observations_unique": 875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.670
        },
        {
          "type": "R(meas)",
          "value": 0.747
        },
        {
          "type": "R(pim)",
          "value": 0.322
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.853
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.190],
      "number_observations_unique": 940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.694
        },
        {
          "type": "R(meas)",
          "value": 0.768
        },
        {
          "type": "R(pim)",
          "value": 0.320
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.753
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.270],
      "number_observations_unique": 901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.607
        },
        {
          "type": "R(meas)",
          "value": 0.669
        },
        {
          "type": "R(pim)",
          "value": 0.275
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.853
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.350],
      "number_observations_unique": 931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "R(meas)",
          "value": 0.515
        },
        {
          "type": "R(pim)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.440],
      "number_observations_unique": 979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "R(meas)",
          "value": 0.428
        },
        {
          "type": "R(pim)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.540],
      "number_observations_unique": 921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "R(meas)",
          "value": 0.393
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.650],
      "number_observations_unique": 957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.306
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.780],
      "number_observations_unique": 941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.940],
      "number_observations_unique": 956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.215
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [4.330,4.110],
      "number_observations_unique": 940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.330],
      "number_observations_unique": 972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.600],
      "number_observations_unique": 942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.460,4.960],
      "number_observations_unique": 949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [6.240,5.460],
      "number_observations_unique": 971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [7.860,6.240],
      "number_observations_unique": 960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.860],
      "number_observations_unique": 983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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]	2.900	7.860	2.950
R(merge)	0.1640	0.0670	1.0110
R(meas)	0.1780	0.0730	1.1700
R(pim)	0.0700	0.0290	0.5700
CC(1/2)	-	0.995	0.327
Completeness [%]	93.3	99.5	69.3
Multiplicity	6.0	6.8	3.3

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	0.0670	0.0730	0.0290	0.995	99.5	6.8
7.860	-	6.240	0.0910	0.0990	0.0380	0.994	98.6	6.6
6.240	-	5.460	0.1230	0.1330	0.0500	0.991	99.9	6.9
5.460	-	4.960	0.1280	0.1380	0.0510	0.990	99.9	7.2
4.960	-	4.600	0.1280	0.1380	0.0510	0.992	99.9	7.2
4.600	-	4.330	0.1400	0.1530	0.0600	0.987	98.8	6.3
4.330	-	4.110	0.1560	0.1690	0.0640	0.989	99.6	6.8
4.110	-	3.940	0.1990	0.2150	0.0800	0.983	99.8	7.0
3.940	-	3.780	0.2420	0.2610	0.0980	0.974	99.3	7.0
3.780	-	3.650	0.2840	0.3060	0.1140	0.964	99.6	7.1
3.650	-	3.540	0.3640	0.3930	0.1470	0.949	99.9	6.9
3.540	-	3.440	0.3920	0.4280	0.1680	0.939	99.2	6.2
3.440	-	3.350	0.4680	0.5150	0.2100	0.923	97.5	5.6
3.350	-	3.270	0.6070	0.6690	0.2750	0.853	97.9	5.5
3.270	-	3.190	0.6940	0.7680	0.3200	0.753	95.5	5.3
3.190	-	3.120	0.6700	0.7470	0.3220	0.853	92.7	4.7
3.120	-	3.060	0.8060	0.9040	0.3990	0.671	85.3	4.2
3.060	-	3.000	0.9120	1.0340	0.4720	0.450	76.1	3.8
3.000	-	2.950	1.0110	1.1700	0.5700	0.327	69.3	3.3
2.950	-	2.900	0.6850	0.7990	0.3950	0.682	56.4	2.9