| 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 MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 93 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2010-12-10 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data collection _software.classification | StructureStudio |
Data scaling #1 _software.classification | SCALA (3.3.9; 2008/10/21; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | REFMAC (5.5.0102; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 63.069 71.027 92.917 105.02 97.06 93.66 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 88.799 | 19.777 | 2.730 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.589 | 8.190 | 2.590 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.151 | 0.042 | 0.842 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.048 | 0.979 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.024 | 0.498 |
Total number of observations _reflns_shell.number_measured_all | - | 5497 | 23917 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 45759 | 1389 | 6394 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.70 | 14.00 | 0.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.4 | 91.5 | 90.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 4.0 | 3.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3Q6I |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-01-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.8 - 2.590 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1675 / 0.2418 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 3LLS |