| 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 | 2014-03-18 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | SCALA (3.3.21; 2013/01/04; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0069; 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} | 92.140 109.116 103.695 90.0 92.2 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 109.120 | 46.937 | 1.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 5.690 | 1.800 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.069 | 0.033 | 0.354 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 12573 | 56024 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 173800 | 5220 | 26631 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.60 | 15.00 | 2.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.3 | 86.6 | 96.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.2 | 2.4 | 2.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4QON |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-06-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 109.1 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2057 / 0.2383 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 1QWL |