| 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 | SSRL BEAMLINE BL11-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL11-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-04-07 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
| Software | |
Data reduction _software.classification | MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk) |
Data scaling _software.classification | SCALA (3.3.15; Phil Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing #1 _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Phasing #2 _software.classification | AutoSol |
Model building _software.classification | MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu) |
Refinement #1 _software.classification | BUSTER-TNT (2.8.0; Gerard Bricogne; buster-develop@GlobalPhasing.com) |
Refinement #2 _software.classification | BUSTER (2.8.0) |
| 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} | 90.471 123.339 189.524 90.00 99.28 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97883 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.966 | 29.966 | 2.870 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.800 | 12.520 | 2.800 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.161 | 0.060 | 0.653 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 1402 | 9616 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 49939 | 521 | 3675 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.40 | 9.10 | 1.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 89.4 | 99.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.7 | 2.7 | 2.6 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3SOT |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-06-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 2.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2027 / 0.2291 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT + SAD |
Starting model (for MR) _refine.pdbx_starting_model | 3NQK |