| 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 | 110 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2004-07-31 |
Detector _diffrn_detector.type | APS-1 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97935 |
| 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 | CNS (Axel T. Brunger; axel.brunger@yale.edu) |
Phasing #2 _software.classification | RESOLVE (2.05; 29-May-2003; Terwilliger, T. C; terwilliger@LANL.gov) |
Phasing #3 _software.classification | MOLREP (A. Vagin; alexei@ysbl.york.ac.uk) |
Phasing #4 _software.classification | PHENIX |
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 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 88.814 95.207 89.164 90.00 104.96 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97935 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 26.290 | 50.000 | 2.760 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.660 | 6.650 | 2.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.082 | 0.057 | 0.338 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 2588 | 2640 |
Total number unique _reflns.number_obs | 39682 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.30 | - | 4.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.8 | 91.9 | 96.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 | - | 5.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1XJ5 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2004-09-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.3 - 2.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1880 / 0.2450 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD, MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 1JQ3 |