| 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 | SLS BEAMLINE X06SA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X06SA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-08-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 209.9 447.9 621.5 90.0 90.0 90.0 |
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 | 250.000 | 250.000 | 3.150 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.050 | 150.000 | 3.050 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.278 | 0.148 | 5.486 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.162 | 5.527 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 170925258 | 9 | 6762730 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 1097157 | 3 | 100127 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 27.90 | 16.45 | 1.08 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 20.0 | 99.4 |
Multiplicity _reflns.pdbx_redundancy | 155.8 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4WT1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-10-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 188.0 - 3.050 Å |
R _refine.ls_R_factor_obs | 0.2386 |
Rwork _refine.ls_R_factor_R_work | 0.1994 WARNING: no Rfree given? |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3TVE, 3TVF |