| 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 21-ID-E |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-E |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-08-05 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.3) |
| 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} | 154.84 132.23 167.42 90.00 92.47 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.350 | 49.350 | 4.230 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.990 | 11.680 | 3.990 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.721 | 0.134 | 1.586 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.857 | 0.160 | 1.886 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 194531 | 7797 | 30534 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 57195 | 2333 | 8957 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 2.34 | 7.53 | 1.03 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 97.0 | 97.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.3 | 3.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.796 | 0.988 | 0.465 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5W1K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-06-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.4 - 3.990 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2370 / 0.2880 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 5EN2 |