| 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 | ESRF BEAMLINE ID14-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID14-2 |
Temperature [K] _diffrn.ambient_temp | 110 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-11-20 |
Detector _diffrn_detector.type | ADSC QUANTUM 4 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.933 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX (AutoMR) |
Model building _software.classification | PHENIX (AutoMR) |
Refinement _software.classification | PHENIX (phenix.refine: dev_412) |
| 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} | 52.525 59.080 56.144 90.00 101.26 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.93300 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.790 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.757 | 4.780 | 1.757 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.088 | 0.041 | 0.489 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 31389 | 1696 | 971 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.90 | 20.50 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.2 | 97.2 | 58.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.8 | 2.9 | 2.4 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3Q85 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-01-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.3 - 1.757 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2077 / 0.2353 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3CBQ |