| 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 | APS BEAMLINE 17-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2011-02-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
| Software | |
Data collection _software.classification | JDirector |
Data scaling #1 _software.classification | SCALA (CCP4_3.3.16; 2010/01/06; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | PHENIX (dev_661; Paul D. Adams; PDAdams@lbl.gov) |
| 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} | 64.293 71.796 76.644 102.64 95.87 111.72 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 73.240 | 73.240 | 2.740 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.600 | 8.220 | 2.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.153 | 0.050 | 0.570 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 4134 | 18794 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 36883 | 1158 | 5413 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.15 | 17.29 | 2.37 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 97.5 | 98.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.6 | 3.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3R9I |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-03-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.4 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2012 / 0.2426 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 3Q9L |