| 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 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-02-12 |
Detector _diffrn_detector.type | ADSC QUANTUM 210r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97924 |
| Software | |
Data collection _software.classification | HKL-3000 |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | DENZO |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | SCALEPACK |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (phenix.refine: 1.8.4_1496) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 63 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 82.493 82.493 40.761 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97924 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.010 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.980 | 5.370 | 1.980 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.072 | 0.050 | 0.858 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.077 | 0.054 | 0.930 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.020 | 0.352 |
Total number of observations _reflns.pdbx_number_measured_all | 85090 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 11071 | 591 | 542 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 98.7 | 96.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.7 | 7.5 | 6.4 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.696 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4WA7 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-08-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.7 - 1.986 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1838 / 0.2325 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |