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

Data quality metrics extracted from 5wyh.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": "65fe45d2a7954076c2881ae7fe09e122",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 44.312,
    "b": 82.049,
    "c": 87.332,
    "alpha": 101.73,
    "beta": 104.26,
    "gamma": 104.77
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.500],
    "number_observations": 138440,
    "number_observations_unique": 37098,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.106
      },
      {
        "type": "R(meas)",
        "value": 0.116
      },
      {
        "type": "R(pim)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 10.300
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.540,2.500],
      "number_observations_unique": 1805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.891
        },
        {
          "type": "R(meas)",
          "value": 0.881
        },
        {
          "type": "R(pim)",
          "value": 0.534
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.716
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.540],
      "number_observations_unique": 1904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.934
        },
        {
          "type": "R(meas)",
          "value": 0.839
        },
        {
          "type": "R(pim)",
          "value": 0.559
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.744
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 1850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.754
        },
        {
          "type": "R(meas)",
          "value": 0.679
        },
        {
          "type": "R(pim)",
          "value": 0.453
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.847
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 1845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.720
        },
        {
          "type": "R(meas)",
          "value": 0.561
        },
        {
          "type": "R(pim)",
          "value": 0.430
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.827
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.690],
      "number_observations_unique": 1892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.581
        },
        {
          "type": "R(meas)",
          "value": 0.466
        },
        {
          "type": "R(pim)",
          "value": 0.349
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.750],
      "number_observations_unique": 1839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.481
        },
        {
          "type": "R(meas)",
          "value": 0.398
        },
        {
          "type": "R(pim)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.820],
      "number_observations_unique": 1849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "R(meas)",
          "value": 0.304
        },
        {
          "type": "R(pim)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.890],
      "number_observations_unique": 1895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "R(meas)",
          "value": 0.254
        },
        {
          "type": "R(pim)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.960],
      "number_observations_unique": 1821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "R(meas)",
          "value": 0.213
        },
        {
          "type": "R(pim)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.050],
      "number_observations_unique": 1884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.150],
      "number_observations_unique": 1815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.260],
      "number_observations_unique": 1860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.390],
      "number_observations_unique": 1811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.550],
      "number_observations_unique": 1847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.730],
      "number_observations_unique": 1884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.970],
      "number_observations_unique": 1841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.270],
      "number_observations_unique": 1864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.700],
      "number_observations_unique": 1853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.380],
      "number_observations_unique": 1913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.780],
      "number_observations_unique": 1826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	6.780	2.540
R(merge)	0.1060	0.0670	0.9340
R(meas)	0.1160	-	0.8390
R(pim)	0.0630	0.0400	0.5590
CC(1/2)	-	0.993	0.744
Completeness [%]	96.6	94.8	97.2
Multiplicity	3.7	3.8	3.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.780	0.0670	-	0.0400	0.993	94.8	3.8
6.780	-	5.380	0.0700	-	0.0410	0.992	99.3	3.9
5.380	-	4.700	0.0680	0.0780	0.0410	0.992	97.1	3.7
4.700	-	4.270	0.0670	0.0810	0.0400	0.993	96.4	3.7
4.270	-	3.970	0.0760	0.0790	0.0460	0.991	97.3	3.7
3.970	-	3.730	0.0880	0.0780	0.0530	0.988	97.3	3.7
3.730	-	3.550	0.0970	0.0890	0.0580	0.986	96.2	3.7
3.550	-	3.390	0.1120	0.1030	0.0660	0.986	95.6	3.8
3.390	-	3.260	0.1330	0.1130	0.0800	0.983	95.6	3.7
3.260	-	3.150	0.1830	0.1300	0.1090	0.972	95.7	3.7
3.150	-	3.050	0.2180	0.1550	0.1310	0.972	96.0	3.7
3.050	-	2.960	0.2610	0.2130	0.1560	0.964	96.8	3.7
2.960	-	2.890	0.3400	0.2540	0.2050	0.947	96.6	3.7
2.890	-	2.820	0.4000	0.3040	0.2390	0.937	97.0	3.7
2.820	-	2.750	0.4810	0.3980	0.2880	0.912	97.1	3.7
2.750	-	2.690	0.5810	0.4660	0.3490	0.884	96.7	3.7
2.690	-	2.640	0.7200	0.5610	0.4300	0.827	96.6	3.7
2.640	-	2.590	0.7540	0.6790	0.4530	0.847	97.1	3.7
2.590	-	2.540	0.9340	0.8390	0.5590	0.744	97.2	3.7
2.540	-	2.500	0.8910	0.8810	0.5340	0.716	96.7	3.7