| 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 | SPRING-8 BEAMLINE BL41XU |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SPring-8 |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL41XU |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-10-22 |
Detector _diffrn_detector.type | RAYONIX MX225HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | XSCALE (Wolfgang Kabsch) |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | PHASES |
Refinement _software.classification | CNS (1.3; Axel T. Brunger; axel.brunger@yale.edu) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 391.037 241.173 223.214 90.00 123.62 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 4.250 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 4.000 | 20.000 | 4.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.236 | 2.100 | 2.100 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.025 | 2.433 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 2969 | 91319 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 142111 | 817 | 23528 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.35 | 48.96 | 0.66 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.0 | 66.4 | 98.1 |
Multiplicity _reflns.pdbx_redundancy | 3.9 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3WHE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-08-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 4.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2350 / 0.3084 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1HA0 |