| 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 08ID-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CLSI |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 08ID-1 |
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 | RAYONIX MX-300 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.84592 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.8) |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 48.118 48.118 378.911 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.84592 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.100 | 42.100 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 8.950 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.078 | 0.030 | 0.751 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.025 | 0.010 | 0.257 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 126807 | 1453 | 7202 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 12052 | 180 | 822 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 20.90 | 54.20 | 3.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 99.5 | 96.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.5 | 8.1 | 8.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.780 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5HA6 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-12-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.4 - 2.001 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1988 / 0.2331 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4JF3 |