| 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 | ALS BEAMLINE 4.2.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 4.2.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2007-05-02 |
Detector _diffrn_detector.type | NOIR-1 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000 |
| Software | |
Data processing _software.classification | SCALA (3.2.25; 21/9/2006; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA |
Phasing #1 _software.classification | SOLVE |
Phasing #2 _software.classification | RESOLVE |
Phasing #3 _software.classification | MOLREP |
Refinement _software.classification | PHENIX (Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 166.763 195.846 108.680 90.00 121.48 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.270 | 43.270 | 2.210 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.100 | 6.640 | 2.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.103 | 0.070 | 0.412 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 20641 | 93890 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 172549 | 5546 | 25188 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.39 | 7.20 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.6 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.8 | 3.7 | 3.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3HAZ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-05-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.3 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2000 / 0.2330 |
Structure solution method _refine.pdbx_method_to_determine_struct | combination of Se-Met MAD/SAD and MR |
Starting model _refine.pdbx_starting_model | Partial model from MAD/SAD phasing from another crystal form |