| 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 | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2006-07-24 |
Detector _diffrn_detector.type | RIGAKU RAXIS HTC |
| Software | |
Data collection _software.classification | CrystalClear |
Data reduction #1 _software.classification | DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data reduction #2 _software.classification | HKL-2000 |
Data scaling #1 _software.classification | d*TREK (Pflugrath, J.W.; jwp@RigakuMSC.com) |
Data scaling #2 _software.classification | SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data scaling #3 _software.classification | HKL-2000 |
Phasing _software.classification | MOLREP (A. Vagin; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | REFMAC (5.2.0019; Murshudov, G.N.; ccp4@dl.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} | 73.336 78.236 75.462 90.00 100.81 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 1.920 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.850 | 1.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.048 | 0.472 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 70516 | 7093 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 13.30 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.7 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.9 | 2.8 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2QW9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2007-08-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.1 - 1.850 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2020 / 0.2360 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |