| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-08-19 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97915, 0.97929 |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling #1 _software.classification | HKL-3000 |
Data scaling #2 _software.classification | SCALEPACK |
Phasing #1 _software.classification | HKL-3000 |
Phasing #2 _software.classification | DM (6.3) |
Phasing #3 _software.classification | SHELX |
Phasing #4 _software.classification | MLPHARE |
Phasing #5 _software.classification | SOLVE |
Model building #1 _software.classification | Coot |
Model building #2 _software.classification | ARP |
Model building #3 _software.classification | WARP |
Model building #4 _software.classification | RESOLVE |
Refinement _software.classification | REFMAC (5.8.0073) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 82.271 100.482 160.103 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.979150.97929 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.030 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 5.430 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.113 | 0.055 | 0.633 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.124 | 0.060 | 0.692 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.049 | 0.024 | 0.274 |
Total number of observations _reflns.pdbx_number_measured_all | 575505 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 90011 | 4816 | 4403 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 99.6 | 98.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.4 | 6.0 | 6.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.844 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4WKY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-10-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.8 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1591 / 0.1891 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |