| 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-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100.0 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2004-02-08 |
Detector _diffrn_detector.type | SBC-3 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97929 |
| Software | |
Data collection #1 _software.classification | HKL-2000 |
Data collection #2 _software.classification | HKL-3000 |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing #1 _software.classification | HKL-3000 |
Phasing #2 _software.classification | DM |
Phasing #3 _software.classification | MLPHARE |
Phasing #4 _software.classification | SHELXD |
Phasing #5 _software.classification | CCP4 |
Phasing #6 _software.classification | SOLVE |
Phasing #7 _software.classification | RESOLVE |
Phasing #8 _software.classification | SHARP |
Phasing #9 _software.classification | autoSHARP |
Model building #1 _software.classification | SHELXE |
Model building #2 _software.classification | O |
Model building #3 _software.classification | ARP/wARP |
Refinement _software.classification | REFMAC (5.2.0005) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 137.023 137.023 56.288 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97929 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 2.020 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.950 | 1.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.099 | 0.580 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 28633 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 24.90 | 1.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.2 | 87.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.0 | 3.6 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2PAQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2007-03-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.4 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1870 / 0.2370 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |