| 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 | 2001-11-30 |
Detector _diffrn_detector.type | CUSTOM-MADE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.99187 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing #1 _software.classification | SOLVE |
Phasing #2 _software.classification | AMoRE |
Refinement _software.classification | CNS (1.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 83.582 86.204 89.119 90.00 99.08 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99187 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 2.180 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.100 | 2.100 |
Rmerge _reflns.pdbx_Rsym_value | 0.044 | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 72387 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 25.05 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 99.2 |
| Multiplicity | - | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1S7M |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2004-01-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.0 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2170 / 0.2540 |
Structure solution method _refine.pdbx_method_to_determine_struct | Initial phasing: MAD of two Met sites introduced protein crystal, then Molecular replacement on native crystal |
Starting model _refine.pdbx_starting_model | SeMetHiaBD1(HiaBD1 variant genrated for Se MAD phasing) |