| 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 | SSRF BEAMLINE BL17U |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL17U |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-12-20 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979 |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | PHASER (2.1.4; Wed Jun 24 14:00:05 2009; Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.7_650; Paul D. Adams; PDAdams@lbl.gov) |
| 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} | 32.84 47.00 78.73 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.310 | 30.310 | 1.420 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.520 | 4.000 | 1.340 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.186 | - | - |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.178 | 1.254 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 3846 | 11682 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 19456 | 1131 | 3955 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 3.80 | 8.28 | 0.87 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.8 | 94.8 | 87.9 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4DON |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-02-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.3 - 1.520 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2011 / 0.2183 |
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 |