| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX2 |
Temperature [K] _diffrn.ambient_temp | 110 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-11-08 |
Detector _diffrn_detector.type | ADSC QUANTUM 210r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.25 |
| Software | |
Data reduction _software.classification | XDS (3.22) |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER (2.5.7) |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 2 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 72.014 115.319 174.164 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.25000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.910 | 40.910 | 2.969 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.740 | 8.961 | 2.740 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.115 | 0.046 | 1.820 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.120 | 0.048 | 1.892 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.014 | 0.514 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 298683 | 12528 | 16041 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 24308 | 1214 | 1215 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.00 | 40.10 | 1.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.9 | 98.2 | 61.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.3 | 10.3 | 13.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.998 | 0.367 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5W9A |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-06-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.9 - 2.740 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2595 / 0.2743 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4TN3, 3WAO |