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

Data quality metrics extracted from 8juq.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": "047003b0436a91712186beee8100ad04",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 99.327,
    "b": 102.919,
    "c": 172.580,
    "alpha": 90.00,
    "beta": 95.29,
    "gamma": 90.00
  },
  "wavelengths": [0.97000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.38,2.21],
    "number_observations_unique": 169808,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.252
      },
      {
        "type": "R(pim)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 2.8
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 7.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.754
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.95,2.90],
      "number_observations_unique": 1775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.121
        },
        {
          "type": "R(meas)",
          "value": 0.92
        },
        {
          "type": "R(pim)",
          "value": 0.473
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 6.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.558
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.95],
      "number_observations_unique": 1814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.028
        },
        {
          "type": "R(meas)",
          "value": 1.113
        },
        {
          "type": "R(pim)",
          "value": 0.422
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.663
        }
      ]
    },
    {
      "resolution_limits": [3.06,3.00],
      "number_observations_unique": 1832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.909
        },
        {
          "type": "R(meas)",
          "value": 0.982
        },
        {
          "type": "R(pim)",
          "value": 0.367
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.696
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.06],
      "number_observations_unique": 1826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.788
        },
        {
          "type": "R(meas)",
          "value": 0.850
        },
        {
          "type": "R(pim)",
          "value": 0.315
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.808
        }
      ]
    },
    {
      "resolution_limits": [3.19,3.12],
      "number_observations_unique": 1839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.633
        },
        {
          "type": "R(meas)",
          "value": 0.681
        },
        {
          "type": "R(pim)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.878
        }
      ]
    },
    {
      "resolution_limits": [3.26,3.19],
      "number_observations_unique": 1836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.581
        },
        {
          "type": "R(meas)",
          "value": 0.625
        },
        {
          "type": "R(pim)",
          "value": 0.230
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.862
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.26],
      "number_observations_unique": 1844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.484
        },
        {
          "type": "R(meas)",
          "value": 0.520
        },
        {
          "type": "R(pim)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [3.44,3.35],
      "number_observations_unique": 1868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "R(meas)",
          "value": 0.468
        },
        {
          "type": "R(pim)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [3.54,3.44],
      "number_observations_unique": 1826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.395
        },
        {
          "type": "R(meas)",
          "value": 0.425
        },
        {
          "type": "R(pim)",
          "value": 0.155
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.54],
      "number_observations_unique": 1833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "R(meas)",
          "value": 0.384
        },
        {
          "type": "R(pim)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [3.78,3.65],
      "number_observations_unique": 1863,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "R(meas)",
          "value": 0.338
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [3.93,3.78],
      "number_observations_unique": 1859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "R(meas)",
          "value": 0.317
        },
        {
          "type": "R(pim)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [4.11,3.93],
      "number_observations_unique": 1855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [4.32,4.11],
      "number_observations_unique": 1861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "R(meas)",
          "value": 0.251
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [4.59,4.32],
      "number_observations_unique": 1871,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [4.94,4.59],
      "number_observations_unique": 1871,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [5.43,4.94],
      "number_observations_unique": 1893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "R(meas)",
          "value": 0.235
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [6.19,5.43],
      "number_observations_unique": 1898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.231
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [7.73,6.19],
      "number_observations_unique": 1931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.204
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [20.00,7.73],
      "number_observations_unique": 2003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	31.380	20.000	3.000
High resolution limit [Å]	2.210	7.730	2.950
R(merge)	-	0.1160	1.0280
R(meas)	0.2520	0.1270	1.1130
R(pim)	0.0970	0.0490	0.4220
CC(1/2)	0.754	0.995	0.663
Completeness [%]	99.8	99.9	99.5
Multiplicity	7.1	6.3	6.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
20.000	-	7.730	0.1160	0.1270	0.0490	0.995	99.9	6.3
7.730	-	6.190	0.1890	0.2040	0.0760	0.986	100.0	7.0
6.190	-	5.430	0.2150	0.2310	0.0850	0.977	100.0	7.1
5.430	-	4.940	0.2190	0.2350	0.0860	0.973	100.0	7.1
4.940	-	4.590	0.1990	0.2140	0.0790	0.977	100.0	7.0
4.590	-	4.320	0.2030	0.2180	0.0800	0.978	100.0	7.0
4.320	-	4.110	0.2330	0.2510	0.0920	0.978	100.0	7.2
4.110	-	3.930	0.2710	0.2910	0.1060	0.966	100.0	7.4
3.930	-	3.780	0.2950	0.3170	0.1160	0.960	100.0	7.4
3.780	-	3.650	0.3150	0.3380	0.1230	0.957	100.0	7.4
3.650	-	3.540	0.3570	0.3840	0.1400	0.942	100.0	7.4
3.540	-	3.440	0.3950	0.4250	0.1550	0.933	100.0	7.4
3.440	-	3.350	0.4350	0.4680	0.1710	0.929	100.0	7.4
3.350	-	3.260	0.4840	0.5200	0.1900	0.933	100.0	7.3
3.260	-	3.190	0.5810	0.6250	0.2300	0.862	100.0	7.3
3.190	-	3.120	0.6330	0.6810	0.2510	0.878	100.0	7.2
3.120	-	3.060	0.7880	0.8500	0.3150	0.808	99.9	7.1
3.060	-	3.000	0.9090	0.9820	0.3670	0.696	99.2	6.9
3.000	-	2.950	1.0280	1.1130	0.4220	0.663	99.5	6.7
2.950	-	2.900	1.1210	0.9200	0.4730	0.558	97.7	6.4