| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Photon Factory |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL-17A |
Temperature [K] _diffrn.ambient_temp | 95 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-10-26 |
Detector _diffrn_detector.type | ADSC QUANTUM 270 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00000, 0.97912, 0.97931, 0.96408 |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALA (3.2.25; 21/9/2006; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing #1 _software.classification | SHARP (Eric de La Fortelle; sharp-develop@globalphasing.com) |
Phasing #2 _software.classification | RESOLVE (2.13; 6-Mar-2008; Thomas C. Terwilliger; terwilliger@lanl.gov) |
Refinement _software.classification | CNS (1.2; 1998; Axel T. Brunger; axel.brunger@yale.edu) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 88.33 139.34 152.90 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.000000.979120.979310.96408 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.870 | 47.890 | 1.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 5.690 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.049 | 0.047 | 0.172 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 40213 | 81539 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 165702 | 5885 | 18209 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.62 | 10.40 | 4.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.9 | 99.5 | 72.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.7 | 6.8 | 4.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3GAS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-02-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.9 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1920 / 0.2220 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |