| 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 FR-E |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-04-08 |
Detector _diffrn_detector.type | RIGAKU SATURN 944+ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | d*TREK |
Data scaling _software.classification | SCALA (3.3.16; 2010/01/06; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | autoBUSTER |
Refinement #1 _software.classification | BUSTER-TNT (BUSTER 2.11.2; Gerard Bricogne; buster-develop@GlobalPhasing.com) |
Refinement #2 _software.classification | BUSTER (2.11.2) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 74.467 103.824 100.052 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 100.052 | 100.052 | 2.880 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.729 | 8.630 | 2.729 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.091 | 0.022 | 0.442 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 1584 | 7405 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 10639 | 376 | 1535 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 15.10 | 29.10 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 97.6 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.8 | 4.2 | 4.8 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3UDQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-10-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 51.9 - 2.730 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1548 / 0.2435 |
Structure solution method _refine.pdbx_method_to_determine_struct | RIGID BODY REFINEMENT |