| 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 | APS BEAMLINE 23-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Collection date _diffrn_detector.pdbx_collection_date | 2007-07-07 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | .979 |
| Software | |
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 | SOLVE (Tom Terwilliger; terwilliger@LANL.gov) |
Phasing #2 _software.classification | DM (K. Cowtan; ccp4@dl.ac.uk) |
Refinement _software.classification | REFMAC (refmac_5.2.0019; 24/04/2001; Murshudov, G.N.; ccp4@dl.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 70.422 99.940 103.106 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.600 | 5.600 | 2.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.144 | 0.070 | 0.583 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 21563 | 2456 | 1538 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 16.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.3 | 99.8 | 68.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.3 | 16.0 | 4.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3CEQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2008-02-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 2.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2340 / 0.2710 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |