| 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 22-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-11-08 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0000 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling #1 _software.classification | Aimless (0.5.24) |
Data scaling #2 _software.classification | XDS |
Phasing #1 _software.classification | PHASER |
Phasing #2 _software.classification | SHELXDE |
Model building #1 _software.classification | BUCCANEER |
Model building #2 _software.classification | ARP |
Model building #3 _software.classification | WARP |
Refinement _software.classification | BUSTER-TNT (2.10.2) |
| 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} | 53.358 41.020 53.067 90.00 111.39 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.680 | 2.160 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.100 | 2.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.047 | 1.092 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.055 | 1.276 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.029 | 0.654 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 46818 | 3992 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 12642 | 1061 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.30 | 1.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.745 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5K29 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-05-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.4 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1910 / 0.2230 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |