| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2009-09-09 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95376 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.5.0102) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 172.080 174.160 227.706 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95376 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 78.900 | 2.740 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.560 | 2.560 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.549 | 1.299 |
| Rmeas | - | - |
| Rpim | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 2662653 | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 217885 | 390909 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 4.10 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.2 | 12.4 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3KR5 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-11-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 77.7 - 2.560 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2200 / 0.2777 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 3KQX |