| 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 | ALS BEAMLINE 5.0.3 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.0.3 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-10-26 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.976 |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER (2.5.2) |
Model building _software.classification | Coot |
Refinement #1 _software.classification | REFMAC |
Refinement #2 _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 156.550 220.334 191.563 90.0 97.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97600 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 4.020 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.950 | 10.690 | 3.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.255 | 0.084 | 0.937 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.271 | - | 0.817 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.120 | 0.037 | 0.455 |
Total number of observations _reflns.pdbx_number_measured_all | 278450 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 54937 | 2858 | 2692 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 3.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.4 | 100.0 | 97.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.1 | 5.7 | 4.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.995 | 0.779 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4X6A |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-12-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 3.960 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2489 / 0.2964 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |