| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2004-01-01 |
Detector _diffrn_detector.type | MAR scanner 345 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data collection _software.classification | MAR345 |
Data scaling #1 _software.classification | SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk) |
Data scaling #2 _software.classification | CCP4 (SCALA) |
Phasing _software.classification | MOLREP (A. Vagin; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | REFMAC (5.2.0005; Murshudov, G.N.; ccp4@dl.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 117.569 80.626 62.614 90.00 121.09 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 62.994 | 35.540 | 2.460 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.330 | 7.370 | 2.330 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.086 | 0.048 | 0.383 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 1068 | 4767 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 18468 | 508 | 2807 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.70 | 10.10 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 86.0 | 71.9 | 90.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.8 | 2.1 | 1.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2H77 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2006-06-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.2 - 2.330 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1870 / 0.2380 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |