| 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 | 2014-05-08 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | Aimless |
Phasing #1 _software.classification | PHASER |
Phasing #2 _software.classification | EPMR |
Refinement _software.classification | PHENIX (phenix.refine: dev_1772) |
| 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} | 68.564 75.834 83.264 65.38 88.87 65.08 |
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 | 28.430 | 28.430 | 1.870 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.840 | 10.080 | 1.840 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.195 | 0.112 | 1.578 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.080 | 0.044 | 0.927 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 695699 | 4781 | 18384 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 112996 | 681 | 4925 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.30 | 29.30 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.9 | 94.5 | 84.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.2 | 7.0 | 3.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.997 | 0.525 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4W9N |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-08-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.4 - 1.840 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2056 / 0.2328 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4W82 |