| 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 | NSLS BEAMLINE X12C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X12C |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2003-04-26 |
Detector _diffrn_detector.type | BRANDEIS - B4 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9786, 0.9788 |
| Software | |
Data collection _software.classification | CBASS |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | SnB |
Refinement _software.classification | REFMAC (5.2.0019) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 4 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 213.14 213.14 149.15 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.978600.97880 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 3.210 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.100 | 3.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.092 | 0.696 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 31325 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 28.90 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 95.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.0 | 5.6 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2IS3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2006-10-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.8 - 3.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1955 / 0.2314 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |