| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SAD |
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 | 2013-07-18 |
Detector _diffrn_detector.type | RAYONIX MX225HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9791 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA (3.3.20; 2011/05/18; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | PHASER (2.5.1; Fri Jul 6 07:21:42 2012 (svn ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 51.514 101.173 73.844 90.00 107.38 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97910 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 101.173 | 101.173 | 1.960 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.860 | 5.880 | 1.860 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.094 | 0.064 | 0.525 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 11217 | 66526 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 59642 | 1715 | 8665 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.50 | 10.00 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.7 | 87.1 | 98.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.5 | 6.5 | 7.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4LYY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-07-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 70.5 - 1.860 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1789 / 0.2165 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 1J7J |