| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2001-03-11 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979420, 0.95369, 0.97941 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA (3.3.16; 2010/01/06; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | SHARP |
Refinement #1 _software.classification | BUSTER-TNT (Gerard Bricogne; buster-develop@GlobalPhasing.com) |
Refinement #2 _software.classification | BUSTER (2.8.0) |
| 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} | 60.27 117.78 85.62 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.979420.953690.97941 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.803 | 19.880 | 1.660 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.579 | 4.990 | 1.580 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.070 | 0.026 | 0.457 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 58871 | 137780 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 83319 | 2860 | 11097 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 35.10 | 24.00 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.7 | 98.5 | 91.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 20.4 | 20.6 | 12.4 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4ES8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-04-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.8 - 1.580 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1501 / 0.1812 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |