| 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 | APS BEAMLINE 23-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-10-19 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.03322 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.14) |
Phasing _software.classification | PHASER (2.7.0) |
Refinement _software.classification | REFMAC (5.8.0158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 32 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 90.516 90.516 69.793 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03322 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.510 | 29.510 | 2.090 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.040 | 9.110 | 2.040 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.061 | 0.026 | 0.773 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.064 | 0.028 | 0.818 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.020 | 0.009 | 0.264 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 20876 | 264 | 1471 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 24.20 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.0 | 96.7 | 95.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.8 | 8.5 | 9.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.751 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6B2U |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-09-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.5 - 2.040 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1786 / 0.2300 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3S21 |