| 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 21-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-12-14 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.07819 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction #1 _software.classification | HKL-3000 |
Data reduction #2 _software.classification | DENZO |
Data scaling #1 _software.classification | HKL-3000 |
Data scaling #2 _software.classification | SCALEPACK |
Phasing #1 _software.classification | HKL-3000 |
Phasing #2 _software.classification | DM |
Phasing #3 _software.classification | MLPHARE |
Phasing #4 _software.classification | SHELX |
Refinement _software.classification | REFMAC (5.8.0073) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 57.327 57.327 132.063 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.07819 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.390 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.350 | 6.370 | 2.350 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.057 | 0.038 | 0.777 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.065 | 0.043 | 0.913 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.031 | 0.021 | 0.470 |
Total number of observations _reflns.pdbx_number_measured_all | 86540 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 19751 | 994 | 794 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 15.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.3 | 97.2 | 74.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.4 | 4.2 | 3.6 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.662 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4WED |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-09-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.6 - 2.350 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1641 / 0.2294 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |