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

Data quality metrics extracted from 5egc.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": "4932d1b469441153e08783ec29b59df5",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 455.627,
    "b": 261.749,
    "c": 450.980,
    "alpha": 90.00,
    "beta": 111.06,
    "gamma": 90.00
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.000],
    "number_observations": 1170740,
    "number_observations_unique": 593352,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.163
      },
      {
        "type": "R(meas)",
        "value": 0.205
      },
      {
        "type": "R(pim)",
        "value": 0.123
      },
      {
        "type": "I/SigI",
        "value": 5.100
      },
      {
        "type": "Completeness",
        "value": 61.600
      },
      {
        "type": "Redundancy",
        "value": 2.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.050,3.000],
      "number_observations_unique": 21379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "R(meas)",
          "value": 0.624
        },
        {
          "type": "R(pim)",
          "value": 0.409
        },
        {
          "type": "Completeness",
          "value": 44.600
        },
        {
          "type": "Redundancy",
          "value": 1.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.862
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.050],
      "number_observations_unique": 23669,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "R(meas)",
          "value": 0.575
        },
        {
          "type": "R(pim)",
          "value": 0.374
        },
        {
          "type": "Completeness",
          "value": 49.200
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.110],
      "number_observations_unique": 25622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "R(meas)",
          "value": 0.583
        },
        {
          "type": "R(pim)",
          "value": 0.376
        },
        {
          "type": "Completeness",
          "value": 53.500
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.583
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.170],
      "number_observations_unique": 27246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "R(meas)",
          "value": 0.493
        },
        {
          "type": "R(pim)",
          "value": 0.314
        },
        {
          "type": "Completeness",
          "value": 56.600
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.900
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.230],
      "number_observations_unique": 28806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.327
        },
        {
          "type": "R(meas)",
          "value": 0.426
        },
        {
          "type": "R(pim)",
          "value": 0.270
        },
        {
          "type": "Completeness",
          "value": 60.000
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.300],
      "number_observations_unique": 30243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "R(meas)",
          "value": 0.384
        },
        {
          "type": "R(pim)",
          "value": 0.240
        },
        {
          "type": "Completeness",
          "value": 63.000
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.380],
      "number_observations_unique": 30768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "R(meas)",
          "value": 0.348
        },
        {
          "type": "R(pim)",
          "value": 0.214
        },
        {
          "type": "Completeness",
          "value": 64.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.900
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.460],
      "number_observations_unique": 31073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.311
        },
        {
          "type": "R(pim)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 64.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.560],
      "number_observations_unique": 31105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.293
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 64.600
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.660],
      "number_observations_unique": 31115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "R(pim)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 64.700
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.780],
      "number_observations_unique": 31095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "R(meas)",
          "value": 0.250
        },
        {
          "type": "R(pim)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 64.700
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.910],
      "number_observations_unique": 31049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 64.600
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [4.260,4.070],
      "number_observations_unique": 31118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 64.700
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.260],
      "number_observations_unique": 31127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "R(pim)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 64.600
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.480],
      "number_observations_unique": 31198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 64.700
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.760],
      "number_observations_unique": 31240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 64.800
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [5.640,5.130],
      "number_observations_unique": 31341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 65.100
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.640],
      "number_observations_unique": 31580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 65.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [8.130,6.460],
      "number_observations_unique": 31691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 65.500
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.130],
      "number_observations_unique": 30887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 63.300
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.110
High resolution limit [Å]	3.000	8.130	3.050
R(merge)	0.1630	0.0710	0.4320
R(meas)	0.2050	0.0900	0.5750
R(pim)	0.1230	0.0540	0.3740
CC(1/2)	-	0.991	0.877
Completeness [%]	61.6	63.3	49.2
Multiplicity	2.0	2.3	1.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	8.130	0.0710	0.0900	0.0540	0.991	63.3	2.3
8.130	-	6.460	0.0920	0.1150	0.0670	0.993	65.5	2.2
6.460	-	5.640	0.1150	0.1440	0.0850	0.988	65.4	2.2
5.640	-	5.130	0.1180	0.1470	0.0860	0.988	65.1	2.2
5.130	-	4.760	0.1210	0.1500	0.0870	0.987	64.8	2.1
4.760	-	4.480	0.1260	0.1560	0.0900	0.986	64.7	2.1
4.480	-	4.260	0.1340	0.1650	0.0960	0.984	64.6	2.1
4.260	-	4.070	0.1520	0.1880	0.1090	0.982	64.7	2.1
4.070	-	3.910	0.1710	0.2110	0.1230	0.977	64.6	2.1
3.910	-	3.780	0.2010	0.2500	0.1460	0.952	64.7	2.1
3.780	-	3.660	0.2090	0.2610	0.1540	0.968	64.7	2.0
3.660	-	3.560	0.2320	0.2930	0.1750	0.944	64.6	2.0
3.560	-	3.460	0.2450	0.3110	0.1890	0.954	64.7	1.9
3.460	-	3.380	0.2720	0.3480	0.2140	0.900	64.1	1.9
3.380	-	3.300	0.2970	0.3840	0.2400	0.923	63.0	1.8
3.300	-	3.230	0.3270	0.4260	0.2700	0.926	60.0	1.7
3.230	-	3.170	0.3770	0.4930	0.3140	0.900	56.6	1.7
3.170	-	3.110	0.4420	0.5830	0.3760	0.583	53.5	1.6
3.110	-	3.050	0.4320	0.5750	0.3740	0.877	49.2	1.6
3.050	-	3.000	0.4680	0.6240	0.4090	0.862	44.6	1.5