| 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 | NSLS BEAMLINE X25 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X25 |
Collection date _diffrn_detector.pdbx_collection_date | 2005-01-01 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.1 |
| Software | |
Data collection _software.classification | ADSC (QUANTUM) |
Data reduction #1 _software.classification | DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data reduction #2 _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Phasing _software.classification | CNS |
Refinement _software.classification | REFMAC (5.2.0019; Murshudov, G.N.; ccp4@dl.ac.uk) |
| 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} | 72.544 132.121 139.950 66.97 85.06 89.89 |
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 | 50.000 | 2.290 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.210 | 2.210 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.074 | 0.974 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 224640 | 18873 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.70 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.8 | 80.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.1 | 2.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2NOX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2006-10-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.1 - 2.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2100 / 0.2700 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 1YW0 |