| 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 | SSRL BEAMLINE BL7-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL7-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-04-25 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.1271 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data scaling _software.classification | SCALA (3.3.20) |
Refinement _software.classification | PHENIX (phenix.refine: 1.8.1_1168) |
| 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} | 34.649 56.463 48.269 90.0 110.1 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.12710 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.347 | 35.347 | 1.660 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.576 | 4.980 | 1.580 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.029 | 0.025 | 0.325 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.034 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.018 | 0.016 | 0.229 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 83472 | 2665 | 9120 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 23617 | 778 | 3115 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 22.60 | 21.90 | 2.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.8 | 98.0 | 89.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.4 | 2.9 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PE1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-04-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.3 - 1.576 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2131 / 0.2525 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1MHO |