| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-06-14 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95370 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.15) |
Phasing _software.classification | PHASER (2.5.6) |
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} | 111.647 157.251 168.306 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95370 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.760 | 47.760 | 3.420 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.300 | 12.780 | 3.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.175 | 0.027 | 1.728 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.194 | 0.030 | 1.914 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.081 | 0.013 | 0.807 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 248002 | 3883 | 24488 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 45227 | 836 | 4368 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.80 | 41.10 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 95.0 | 99.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.5 | 4.6 | 5.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.999 | 0.310 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6NMY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-01-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.4 - 3.301 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2364 / 0.2778 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4NKQ, 5UV8 |