| 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 | DIAMOND BEAMLINE I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-09-26 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9795 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | Arcimboldo |
Refinement _software.classification | PHENIX (1.16_3549) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 22.593 26.114 45.468 90.00 104.28 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97950 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 26.110 | 26.110 | 1.840 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 8.630 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.060 | 0.050 | 0.213 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.073 | 0.062 | 0.259 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.040 | 0.035 | 0.145 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 14437 | 105 | 950 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 4769 | 40 | 306 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 11.30 | 16.70 | 4.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.4 | 82.9 | 97.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.0 | 2.6 | 3.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.997 | 0.977 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6WCU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-03-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.5 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2186 / 0.2432 |
Structure solution method _refine.pdbx_method_to_determine_struct | AB INITIO PHASING |