| 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 | CLSI BEAMLINE 08ID-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CLSI |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 08ID-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-10-10 |
Detector _diffrn_detector.type | RAYONIX MX-300 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91929 |
| Software | |
Data reduction _software.classification | MOSFLM (7.1.0) |
Data scaling _software.classification | Aimless (0.3.5) |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 89.00 138.16 185.15 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91929 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 92.570 | 92.570 | 3.710 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.500 | 10.500 | 3.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.084 | 0.046 | 0.828 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.040 | 0.023 | 0.380 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 156577 | 5590 | 25243 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 29261 | 1145 | 4695 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.20 | 25.20 | 2.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 94.6 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.4 | 4.9 | 5.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.997 | 0.754 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4XWK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-01-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 92.6 - 3.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2626 / 0.2824 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4Q9H |