| 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 X10SA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X10SA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2011-09-12 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.270 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | XSCALE (Wolfgang Kabsch) |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0071; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 45.31 73.11 45.53 90.00 102.22 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.27000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 12.000 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.023 | 0.031 | 0.042 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.036 | 0.050 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 328 | 16407 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 31585 | 96 | 4855 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 39.88 | 54.08 | 25.62 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 95.0 | 96.8 |
Multiplicity _reflns.pdbx_redundancy | 3.6 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3WVB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-05-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.3 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1452 / 0.1908 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | SeMet-labelled HcgF |