| 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 | ALS BEAMLINE 5.0.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.0.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2006-08-23 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98030 |
| Software | |
Data collection _software.classification | BOS |
Data reduction _software.classification | d*TREK |
Data scaling _software.classification | d*TREK (9.6D; Mar 15 2006; Pflugrath, J.W.; jwp@RigakuMSC.com) |
Phasing #1 _software.classification | PHASER (R. J. Read; cimr-phaser@lists.cam.ac.uk) |
Phasing #2 _software.classification | DM (K. Cowtan; ccp4@dl.ac.uk) |
Phasing #3 _software.classification | SHARP |
Refinement _software.classification | PHENIX (P.D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 273.71 273.71 409.43 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98030 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.370 | 48.370 | 3.520 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.400 | 7.320 | 3.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.142 | 0.047 | 0.568 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 76813 | 54223 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 151305 | 15253 | 14867 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.20 | 18.50 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.2 | 96.8 | 94.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 4.9 | 3.6 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3CSY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2008-04-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.4 - 3.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2610 / 0.3020 |
Structure solution method _refine.pdbx_method_to_determine_struct | phase combination of model phases from an independently solved Fab KZ52 and Fab KZ52 selenium anomalous signal |