| 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 31-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 31-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2009-10-24 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97958 |
| Software | |
Data collection _software.classification | MAR345 (CCD) |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA (3.3.9; 2008/10/21; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing #1 _software.classification | SHELXCD |
Phasing #2 _software.classification | MLPHARE |
Phasing #3 _software.classification | DM |
Model building _software.classification | SHELXE |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.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} | 64.599 65.468 116.034 90.00 90.72 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97958 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 33.367 | 2.320 |
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 | 0.083 | 0.371 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 49080 | 7127 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.20 | 5.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 99.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.5 | 7.5 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3KKE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-11-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1940 / 0.2470 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |