| 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 MX1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-10-18 |
Detector _diffrn_detector.type | ADSC QUANTUM 210r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95 |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA (3.3.21; 2013/01/04; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.7.0029; Garib N. Murshudov; garib@ysbl.york.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} | 40.98 64.97 71.93 73.81 82.46 84.04 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 68.680 | 28.245 | 1.840 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.750 | 5.530 | 1.750 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.067 | 0.042 | 0.456 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.049 | 0.539 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.026 | 0.285 |
Total number of observations _reflns_shell.number_measured_all | - | 7644 | 34287 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 67726 | 2159 | 9775 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.70 | 12.30 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.3 | 96.0 | 93.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 3.5 | 3.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4K3S |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-04-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.2 - 1.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1949 / 0.2287 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1MMI |