| 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 | ALS BEAMLINE 5.0.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.0.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2005-11-10 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.1 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data scaling #1 _software.classification | SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data scaling #2 _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement #1 _software.classification | SHELXL-97 |
Refinement #2 _software.classification | CNS (Axel T. Brunger; axel.brunger@yale.edu) |
| 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} | 42.365 41.213 72.145 90.00 104.83 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.10000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 80.000 | 1.140 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.100 | 1.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.072 | 0.348 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 90979 | 8549 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.80 | 2.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.7 | 87.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.4 | 2.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2NNV |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2006-10-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 80.0 - 1.100 Å |
R _refine.ls_R_factor_obs | 0.1320 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.1640 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2CBA |