| 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 | NSLS BEAMLINE X8C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X8C |
Temperature [K] _diffrn.ambient_temp | 100.0 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2002-06-02 |
Detector _diffrn_detector.type | ADSC QUANTUM 4 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.100 |
| Software | |
Phasing _software.classification | EPMR |
Refinement _software.classification | REFMAC (5.1.19) |
| 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} | 51.749 63.644 74.709 90.00 110.45 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.10000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 70.000 | 1.642 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.600 | 1.600 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.088 | 0.320 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 53851 | 5643 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.35 | 6.35 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.5 | 93.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 16.2 | 14.3 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1MY6 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2002-10-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 70.0 - 1.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1938 / 0.2321 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | FeSOD from E.coli, PDB entry 1isc |