| 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 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2012-01-29 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9794 |
| Software | |
Data collection _software.classification | SBC-Collect |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing #1 _software.classification | MOLREP |
Phasing #2 _software.classification | SHELX (SUITE) |
Phasing #3 _software.classification | CCP$ |
Model building #1 _software.classification | SHELX (SUITE) |
Model building #2 _software.classification | CCP$ |
Refinement _software.classification | PHENIX (phenix.refine: 1.7.3_928)/REFMAC |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 74.585 85.804 125.148 90.0 92.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97940 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.000 | 1.980 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.950 | 1.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.075 | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 113744 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 17.00 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 100.0 |
Multiplicity _reflns.pdbx_redundancy | 4.1 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4E5S |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-03-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.5 - 1.952 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1530 / 0.2021 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |