| 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 | 2009-06-16 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97934 |
| Software | |
Data collection _software.classification | MxDC |
Data reduction _software.classification | d*TREK |
Data scaling _software.classification | d*TREK (9.9.8.0L; May 8 2009; Jim W. Pflugrath; Jim.Pflugrath@Rigaku.com) |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | PHENIX (1.5_2; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 184.387 184.387 184.387 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97934 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.883 | 19.880 | 2.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.600 | 5.570 | 2.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.092 | 0.049 | 0.856 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 19890 | 20279 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 31891 | 3167 | 3176 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.00 | 24.80 | 1.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 96.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.5 | 6.2 | 6.4 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3NTQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-07-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.9 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2297 / 0.2658 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 3NT2 (holo-IDH) |