| 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 | NSLS BEAMLINE X25 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X25 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-04-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9790 |
| Software | |
Data collection _software.classification | CBASS |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | DENZO |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | SCALEPACK |
Phasing _software.classification | SHARP |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1675) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 117.390 117.390 380.928 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 25.000 | 25.000 | 2.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.700 | 5.800 | 2.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.137 | 0.105 | 0.498 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 186118 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 41339 | 4297 | 4123 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.2 | 89.8 | 96.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.5 | 4.4 | 4.6 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4U8T |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-08-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 24.9 - 2.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1988 / 0.2452 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |