| 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+ SUPERBRIGHT |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2011-11-10 |
Detector _diffrn_detector.type | RIGAKU RAXIS HTC |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | CrystalClear |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | PHASER (2.3.0; Sun Jun 26 20:05:17 2011 (svn ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement #1 _software.classification | BUSTER-TNT (Gerard Bricogne; buster-develop@GlobalPhasing.com) |
Refinement #2 _software.classification | BUSTER (2.10.0) |
| 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} | 129.33 73.80 134.29 90.0 109.3 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 | 53.020 | 53.020 | 1.990 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.940 | 8.690 | 1.940 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.091 | 0.039 | 0.295 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 13813 | 45947 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 314901 | 3774 | 16471 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.94 | 22.20 | 3.21 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.3 | 97.6 | 64.4 |
Multiplicity _reflns.pdbx_redundancy | 3.8 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4GUN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-08-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 53.0 - 1.940 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2380 / 0.2657 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3QVN |