| 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 19-BM |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-BM |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2006-06-09 |
Detector _diffrn_detector.type | SBC-3 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97904 |
| Software | |
Data collection _software.classification | HKL-3000 |
Data reduction _software.classification | HKL-3000 |
Data scaling #1 _software.classification | HKL-3000 |
Data scaling #2 _software.classification | SCALEPACK |
Phasing #1 _software.classification | HKL-3000 |
Phasing #2 _software.classification | SHELXDE |
Phasing #3 _software.classification | DM |
Phasing #4 _software.classification | RESOLVE |
Model building #1 _software.classification | ARP |
Model building #2 _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0049) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 44.944 44.944 117.883 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97904 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.940 | 5.260 | 1.940 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.060 | 0.042 | 0.937 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 153490 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 9566 | 559 | 465 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 97.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 16.0 | 14.1 | 16.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4U12 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-07-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.9 - 1.940 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2208 / 0.2533 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |