| 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 | BRUKER AXS MICROSTAR |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2010-10-18 |
Detector _diffrn_detector.type | MAR scanner 345 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54179 |
| Software | |
Data reduction #1 _software.classification | XDS (VERSION January 10, 2014 BUILT=20140115) |
Data reduction #2 _software.classification | XSCALE |
Data scaling _software.classification | SCALA (3.3.21) |
Phasing _software.classification | PHASER (2.5.6) |
Model building _software.classification | Coot (0.8-pre-4968) |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 53.221 38.068 75.310 90.00 100.83 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54179 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 38.070 | 38.068 | 2.160 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.050 | 6.470 | 2.050 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.035 | 0.016 | 0.137 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.043 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.026 | 0.013 | 0.099 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 49627 | 1557 | 6732 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 18078 | 613 | 2462 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 23.00 | 38.90 | 8.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.5 | 94.9 | 90.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.7 | 2.5 | 2.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4TWO |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-07-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.8 - 2.047 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1627 / 0.2006 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2QOB |