| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | MPG/DESY, HAMBURG BEAMLINE BW6 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | MPG/DESY, HAMBURG |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BW6 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2004-05-20 |
Detector _diffrn_detector.type | MARRESEARCH |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97905,0.9500 |
| Software | |
Data collection _software.classification | MAR345dtb |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | SHELXD |
Refinement _software.classification | REFMAC (5.4.0062; 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} | 48.89 71.83 128.12 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.050000.979050.95000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 | 20.000 | 1.450 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.370 | 20.000 | 1.370 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.069 | - | 0.397 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | - | 63826 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 94082 | - | 13991 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.88 | - | 3.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.4 | - | 94.7 |
Multiplicity _reflns.pdbx_redundancy | 4.7 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3C3Y |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2008-01-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.3 - 1.371 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1870 / 0.2220 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |