| 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 | APS BEAMLINE 14-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 14-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2004-08-08 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9790 |
| Software | |
Data reduction _software.classification | DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Phasing #1 _software.classification | SOLVE (2.06; 28-Dec-2003; Tom Terwilliger; terwilliger@LANL.gov) |
Phasing #2 _software.classification | RESOLVE (2.06; 02-Jan-2004; Terwilliger, T. C; terwilliger@LANL.gov) |
Refinement _software.classification | CNS (1.1; 1998; Axel T. Brunger; axel.brunger@yale.edu) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 124.483 124.483 124.483 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.979300.97900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.010 | 50.000 | 3.380 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.300 | 8.130 | 3.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.115 | 0.055 | 0.291 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 728 | 657 |
Total number unique _reflns.number_obs | 18774 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 20.80 | 10.30 | 10.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 21.6 | 22.2 | 22.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1XRI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2004-10-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.0 - 3.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2040 / 0.2490 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD, SAD |