| 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 MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-07-12 |
Detector _diffrn_detector.type | RIGAKU SATURN 944+ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | CrystalClear |
Data reduction _software.classification | XDS (2.5.2) |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (phenix.refine: dev_1702) |
| 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} | 103.22 91.95 116.56 90.00 92.94 90.00 |
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 | 50.000 | 50.000 | 1.950 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 8.500 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.080 | 0.033 | 0.545 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.084 | 0.035 | 0.635 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 1483750 | 20400 | 41932 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 168840 | 1995 | 11409 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.45 | 56.48 | 2.62 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 98.3 | 90.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.8 | - | 3.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4TRR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-06-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.0 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1830 / 0.2223 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3v2h |