| 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 | ALS BEAMLINE 8.3.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.3.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2004-02-05 |
Detector _diffrn_detector.type | ADSC QUANTUM 210 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.115902, 1.282804 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling #1 _software.classification | SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk) |
Data scaling #2 _software.classification | CCP4 (SCALA) |
Phasing #1 _software.classification | SHELXD |
Phasing #2 _software.classification | autoSHARP |
Phasing #3 _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.2.0013; Murshudov, G.N.; ccp4@dl.ac.uk) |
| 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} | 169.467 99.422 124.163 90.0 123.8 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.000001.115901.28280 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 51.700 | 51.700 | 1.950 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 8.500 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.059 | 0.039 | 0.659 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 1515 | 9937 |
Total number unique _reflns.number_obs | 133817 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.60 | 15.60 | 0.40 |
Completeness [%] _reflns.percent_possible_obs | 99.4 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.9 | 2.9 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2ASH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2005-08-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 51.7 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1930 / 0.2290 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD, MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1EFZ |