| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | OTHER |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-09-24 |
Detector _diffrn_detector.type | AGILENT TITAN CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54056 |
| Software | |
Data reduction _software.classification | Aimless |
Data scaling _software.classification | Aimless (0.2.8) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.7.0029) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 63 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 102.354 102.354 109.021 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54056 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.340 | 19.340 | 2.830 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.700 | 8.960 | 2.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.132 | 0.045 | 0.421 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.058 | 0.015 | 0.238 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 109336 | 4226 | 9508 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 17802 | 456 | 2372 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.00 | 42.40 | 3.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 89.6 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 | 9.3 | 4.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.990 | 0.999 | 0.822 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4YJJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-03-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 18.0 - 2.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2075 / 0.2579 |
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 |