6O4A

CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF355

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979490
Spacegroup name	P 1 21 1
Unit cell lengths	62.820, 32.650, 178.190
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	44.550 - 2.100
R-factor	0.159
Rwork	0.157
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	BE4 model 2 domains
RMSD bond length	0.007
RMSD bond angle	0.925
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.12RC0_2798: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.550	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.051	0.189
Rmeas	0.062	0.025
Total number of observations	136959
Number of reflections	42810	555
<I/σ(I)>	16.63	5
Completeness [%]	98.8	93.2
Redundancy	3.2	2.5
CC(1/2)	0.998	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	BupsA.00130.a.D21 (CID4597, SMT tag on, Batch 1264062) at 10.37mg/ml (in 25mM Tris, pH8.0, 200mM NaCl, 1% glycerol, 1mM TCEP buffer) was incubated with 2mM SF355 (BSI5667). Crystals were produced by sitting drop vapor diffusion with an equal volume combination of the protein/ligand complex and a solution containing HamptonResearch PACT screen (B4): 25% PEG 1500, 100m MIB pH 7.0. The sample was cryoprotected with 15% ethylene glycol: Crystal tray ID 290655b4, puck ID PWP0-3