| 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 | CLSI BEAMLINE 08B1-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CLSI |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 08B1-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-06-23 |
Detector _diffrn_detector.type | RAYONIX MX300HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97881 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.5.23) |
Phasing _software.classification | autoSHARP |
Refinement _software.classification | PHENIX (1.10_2155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 3 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 105.69 105.69 80.50 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97881 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 52.830 | 52.830 | 2.370 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.310 | 10.330 | 2.310 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.141 | 0.025 | 1.037 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.148 | 0.027 | 1.123 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.045 | 0.009 | 0.421 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 243597 | 2980 | 10521 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 23009 | 296 | 1573 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 18.10 | 81.10 | 1.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 99.0 | 93.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.7 | 10.1 | 6.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 1.000 | 0.641 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5U02 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-11-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 52.8 - 2.301 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2235 / 0.2681 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |