| 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 | MAX II BEAMLINE I911-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | MAX II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I911-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2006-05-05 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.04 |
| Software | |
Data collection _software.classification | MAR345dtb |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | PHENIX (1.6.2_432; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 43.45 76.78 98.87 100.99 95.36 108.42 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.04000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 27.392 | 20.000 | 2.600 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.500 | 10.000 | 2.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.047 | 0.028 | 0.285 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.034 | 0.330 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 1632 | 15232 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 39001 | 514 | 3930 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.93 | 39.30 | 4.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.9 | 80.6 | 86.4 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3NVA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-07-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.4 - 2.504 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2068 / 0.2822 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1VCN |