| 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 31-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 31-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-02-24 |
Detector _diffrn_detector.type | RAYONIX MX225HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9793 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| 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} | 76.436 65.752 85.759 90.00 95.43 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97930 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 100.000 | 100.000 | 1.830 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 4.890 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.066 | 0.037 | 0.935 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.069 | - | 0.908 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.026 | 0.015 | 0.370 |
Total number of observations _reflns.pdbx_number_measured_all | 573677 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 76823 | 3823 | 3794 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 95.3 | 98.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.5 | 7.4 | 7.2 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.996 | 0.802 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4YQZ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-03-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 25.1 - 1.807 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1643 / 0.2095 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |