5KLX

Crystal Structure of SMT Fusion Peptidyl-Prolyl Cis-Trans Isomerase from Burkholderia Pseudomallei Complexed with SF110

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	107.890, 34.110, 119.920
Unit cell angles	90.00, 115.45, 90.00

Refinement procedure

Resolution	37.790 - 2.450
R-factor	0.201
Rwork	0.198
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uf8
RMSD bond length	0.007
RMSD bond angle	0.916
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (DEV_2443)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.510
High resolution limit [Å]	2.450	2.450
Rmerge	0.075	0.569
Number of reflections	29732
<I/σ(I)>	14.99	2.26
Completeness [%]	99.4	99.7
Redundancy	3.7	3.8

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 SF110_S (BSI5665). CRYSTALS WERE PRODUCED BY SITTING DROP VAPOR IFFUSION WITH AN EQUAL VOLUME COMBINATION OF THE PROTEIN/LIGAND COMPLEX AND A SOLUTION CONTAINING 10% W/V PEG20,000, 20% V/V PEG MME 550, 0.03M MGCL2, 0.03M CACL2, 0.1M MES/IMIDAZOLE, PH6.5 (MORPHEUS A1). CRYSTAL TRACKING ID 273103A1, RVA0-10, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K