| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | SPRING-8 BEAMLINE BL44XU |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SPring-8 |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL44XU |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-12-13 |
Detector _diffrn_detector.type | RAYONIX MX300HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.900 |
| Software | |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | SCALA |
Phasing #1 _software.classification | AutoSol |
Phasing #2 _software.classification | HKL2Map |
Refinement _software.classification | PHENIX (1.14_3260: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 1 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 65.12 65.12 181.98 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.90000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.410 | 2.070 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.096 | 0.619 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.103 | 0.667 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.038 | 0.247 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 30290 | 3011 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.01 | 3.03 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.1 | 7.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.792 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6JS9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-04-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.4 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1949 / 0.2200 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |