| 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 | CHESS BEAMLINE A1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CHESS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | A1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-07-10 |
Detector _diffrn_detector.type | ADSC QUANTUM 210 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.6279 |
| Software | |
Data scaling #1 _software.classification | Aimless (0.2.17) |
Data scaling #2 _software.classification | XDS |
Data scaling #3 _software.classification | autoPROC |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (dev-1957) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 468.02 159.65 248.27 90.00 113.75 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.62790 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.720 | 39.720 | 6.340 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 6.010 | 19.020 | 6.010 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.258 | 0.225 | 4.349 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.083 | 0.085 | 1.367 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 463370 | 11036 | 65486 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 41729 | 1244 | 5959 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.00 | 37.50 | 0.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 89.2 | 97.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.1 | 8.9 | 11.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.981 | 0.928 | 0.232 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5D80 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-08-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.7 - 6.202 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2545 / 0.3018 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5BW9 |