| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Collection date _diffrn_detector.pdbx_collection_date | 2013-08-16 |
Detector _diffrn_detector.type | ADSC QUANTUM 210r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9537 |
| Software | |
Data collection _software.classification | CrystalClear |
Data reduction _software.classification | MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk) |
Data scaling _software.classification | SCALA (3.3.21; 2013/01/04; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | PHASER (2.5.2; Mon Oct 15 17:54:16 2012 (svn ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.8.4_1496; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 68.09 68.16 87.37 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95370 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 53.741 | 30.476 | 1.750 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.658 | 5.240 | 1.658 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.155 | 0.030 | 2.150 |
| Rmeas | - | - | - |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.018 | 1.243 |
Total number of observations _reflns_shell.number_measured_all | - | 6011 | 27363 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 97536 | 1635 | 7037 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.20 | 19.80 | 0.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 97.4 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.0 | 3.7 | 3.9 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3WNS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-12-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.5 - 1.658 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2214 / 0.2580 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4F2K |