| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU FR-E |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2011-08-17 |
Detector _diffrn_detector.type | RIGAKU RAXIS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | JDirector |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA (CCP4_3.3.16; 2010/01/06; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Model building #1 _software.classification | ARP/wARP |
Model building #2 _software.classification | Coot |
Refinement _software.classification | REFMAC (refmac_5.5.0109; 24/04/2001; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 47.479 50.369 69.776 90.00 103.37 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 1.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 5.690 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.076 | 0.020 | 0.890 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 7002 | 30390 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 29882 | 992 | 4298 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 18.03 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.2 | 99.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.2 | 7.1 | 7.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3U1U |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-09-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.5 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2018 / 0.2349 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |