| 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 X12B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X12B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2006-02-28 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9793 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction #1 _software.classification | DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data reduction #2 _software.classification | HKL-2000 |
Data scaling #1 _software.classification | SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data scaling #2 _software.classification | HKL-2000 |
Phasing #1 _software.classification | SHARP (de La Fortelle; sharp-develop@globalphasing.com) |
Phasing #2 _software.classification | RESOLVE (2.10; 30-Jun-2005; Terwilliger, T. C; terwilliger@LANL.gov) |
Refinement _software.classification | REFMAC (Murshudov, G.N.; ccp4@dl.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} | 85.904 144.326 147.745 90.00 106.63 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.979800.97930 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 141.420 |
High resolution limit [Å] _reflns.d_resolution_high | 2.412 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.115 |
| Rmeas | - |
| Rpim | - |
| Total number of observations | - |
Total number unique _reflns.number_obs | 129226 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 11.60 |
Completeness [%] _reflns.percent_possible_obs | 99.6 |
Multiplicity _reflns.pdbx_redundancy | 3.1 |
| CC(1/2) | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3CES |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2008-02-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 141.4 - 2.412 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2010 / 0.2380 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |