| 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 21-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 125 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2009-10-08 |
Detector _diffrn_detector.type | RAYONIX MX-300 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.07806 |
| Software | |
Data reduction #1 _software.classification | HKL-2000 (0.98) |
Data reduction #2 _software.classification | DENZO |
Data scaling #1 _software.classification | HKL-2000 (0.98) |
Data scaling #2 _software.classification | SCALEPACK |
Phasing _software.classification | PHASER (2.5.7) |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 84.935 72.695 120.572 90.00 94.42 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.07806 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 100.000 | 46.400 | 2.530 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.490 | 6.510 | 2.490 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.087 | 0.059 | 0.513 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.107 | 0.071 | 0.647 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.061 | 0.040 | 0.389 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 45736 | 2580 | 1887 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.90 | - | 2.31 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 87.1 | 85.1 | 65.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.7 | 2.8 | 2.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.900 | 0.988 | 0.635 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5VAT |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-03-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.3 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2233 / 0.2568 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3CKM, 4P29 |