| 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 | ESRF BEAMLINE BM16 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BM16 |
Temperature [K] _diffrn.ambient_temp | 298 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-03-03 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | DENZO |
Data scaling #1 _software.classification | SCALA (Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data scaling #2 _software.classification | SCALEPACK |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | REFMAC (5.5.0072; 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} | 43.322 42.152 47.602 90.0 90.0 92.1 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.619 | 1.400 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.350 | 1.350 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.062 | 0.411 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 67847 | 6858 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.07 | 1.84 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.0 | 92.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.4 | 2.3 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3I4W |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-07-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.6 - 1.350 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1870 / 0.2160 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1BE9 |