| 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 | PHOTON FACTORY BEAMLINE BL-5A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Photon Factory |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL-5A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-12-15 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97901 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | XSCALE (Wolfgang Kabsch) |
Data scaling #2 _software.classification | XDS |
Phasing #1 _software.classification | SOLVE (Tom Terwilliger; terwilliger@LANL.gov) |
Phasing #2 _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.9_1692; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 77.60 86.72 94.14 73.87 86.06 68.23 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97901 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.184 | 45.184 | 2.300 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.170 | 6.460 | 2.170 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.133 | 0.050 | 0.753 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.058 | 0.874 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 16326 | 66414 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 112313 | 4334 | 17318 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.04 | 22.62 | 2.08 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.4 | 98.7 | 92.8 |
Multiplicity _reflns.pdbx_redundancy | 2.0 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3WVR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-06-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.2 - 2.175 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2017 / 0.2460 |
Structure solution method _refine.pdbx_method_to_determine_struct | MR-SAD |
Starting model _refine.pdbx_starting_model | 3WVQ |