| 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 | APS BEAMLINE 23-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2014-10-23 |
Detector _diffrn_detector.type | MAR scanner 300 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.003 |
| Software | |
Data scaling #1 _software.classification | Aimless (0.3.11) |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC (5.7.0029) |
| 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} | 55.53 83.52 107.78 109.94 91.54 105.78 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00300 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.610 | 29.610 | 2.660 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.580 | 10.620 | 2.580 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.111 | 0.021 | 0.639 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.111 | 0.021 | 0.639 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 98206 | 1379 | 5629 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 51683 | 720 | 3115 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.20 | 11.60 | 1.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.2 | 93.6 | 66.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.9 | 1.9 | 1.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.902 | 0.997 | 0.437 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4Y5R |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-02-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.6 - 2.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1932 / 0.2564 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 3L4M |