| 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 | 110 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2005-11-20 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 |
| Software | |
Data reduction _software.classification | CrystalClear (MSC/RIGAKU) |
Data scaling _software.classification | d*TREK (9.2SSI; Nov 2 2004; Pflugrath, J.W.; jwp@RigakuMSC.com) |
Phasing _software.classification | PHASER (R. J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (Murshudov, G.N.; ccp4@dl.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 43.094 52.368 77.426 75.06 74.52 79.47 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54178 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 31.080 | 31.080 | 2.380 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 4.950 | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.058 | 0.036 | 0.178 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 15967 | 14462 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 27727 | 2779 | 2799 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 17.90 | 45.20 | 4.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 99.8 | 99.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.4 | 5.6 | 5.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2H2N |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2006-05-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 31.1 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1680 / 0.2490 |
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 |