| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 100.0 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2009-06-18 |
| Software | |
Data collection #1 _software.classification | Blu-Ice (Max) |
Data collection #2 _software.classification | ADSC |
Data scaling _software.classification | HKL-2000 |
Phasing #1 _software.classification | HKL-3000 |
Phasing #2 _software.classification | MLPHARE |
Phasing #3 _software.classification | SHELXD |
Phasing #4 _software.classification | DM |
Phasing #5 _software.classification | RESOLVE |
Phasing #6 _software.classification | CCP4 |
Model building #1 _software.classification | DM |
Model building #2 _software.classification | RESOLVE |
Model building #3 _software.classification | CCP4 |
Model building #4 _software.classification | ARP/wARP |
Model building #5 _software.classification | Coot |
Model building #6 _software.classification | ARP (WARP) |
Refinement _software.classification | REFMAC (5.5.0051) |
| 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} | 61.805 61.626 92.907 81.75 78.71 83.79 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97872 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 90.540 | 2.240 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 2.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.070 | 0.559 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 66358 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 30.08 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.0 | 97.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 3.4 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3I38 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-06-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 90.5 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2170 / 0.2620 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |