| 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 | APS BEAMLINE 31-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 31-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-10-20 |
Detector _diffrn_detector.type | RAYONIX MX225HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9793 |
| Software | |
Data scaling _software.classification | Aimless (0.1.27) |
Phasing _software.classification | PHENIX |
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} | 68.045 83.617 100.242 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97930 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 100.240 | 100.240 | 1.220 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.200 | 6.570 | 1.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.123 | 0.047 | 0.854 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.013 | 0.288 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 2440330 | 16225 | 67043 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 176088 | 1254 | 7342 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 17.20 | 57.10 | 2.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 99.9 | 84.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.9 | 12.9 | 9.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.759 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4WWH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-11-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.6 - 1.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1385 / 0.1537 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |