5WNN

Crystal structure of Phosphate-binding protein PstS protein from Burkholderia pseudomallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-19
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	116.640, 59.840, 101.090
Unit cell angles	90.00, 120.97, 90.00

Refinement procedure

Resolution	43.339 - 1.850
R-factor	0.1719
Rwork	0.170
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ixh
RMSD bond length	0.006
RMSD bond angle	0.775
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.339	43.339	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.041	0.027	0.388
Rmeas	0.050	0.032	0.549
Number of reflections	49982	593	3396
<I/σ(I)>	15.23	41.63	2.03
Completeness [%]	97.4	96.4	90.3
Redundancy	2.648	3.427	1.712
CC(1/2)	0.999	0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Optimization screen around Rigaku Reagents JCSG+ screen, G9: 30% PEG2000 MME, 100 mM potassium thiocyanate, 20 mg/mL BupsE.18050.a.A1.PS01695, cryoprotectant: 20% ethylene glycol, tray 251795e1, puck cul4-7