| 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 ID29 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID29 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2010-10-08 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00497 |
| Software | |
Data scaling #1 _software.classification | SCALA (3.2.25; 21/9/2006; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data scaling #2 _software.classification | XDS |
Data scaling #3 _software.classification | XSCALE |
Phasing #1 _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Phasing #2 _software.classification | RESOLVE (2.13; 01-Feb-2007; Thomas C. Terwilliger; terwilliger@lanl.gov) |
Phasing #3 _software.classification | SHELXD |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 79.856 79.856 97.311 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00497 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 96.135 | 96.135 | 2.840 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.600 | 8.510 | 2.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.080 | 0.031 | 0.609 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 1478 | 4647 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 9666 | 337 | 1083 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 15.40 | 18.00 | 1.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.5 | 98.2 | 85.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.1 | 4.4 | 4.3 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4J8E |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-02-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1841 / 0.2481 |
Structure solution method _refine.pdbx_method_to_determine_struct | SIRAS |