5K1R

Structure of Burkholderia pseudomallei K96243 sphingosine-1-phosphate lyase Bpss2021

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976250
Spacegroup name	P 1 21 1
Unit cell lengths	59.600, 126.776, 59.725
Unit cell angles	90.00, 97.51, 90.00

Refinement procedure

Resolution	43.271 - 2.104
R-factor	0.1765
Rwork	0.174
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mad
RMSD bond length	0.013
RMSD bond angle	1.217
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.270
High resolution limit [Å]	2.104	2.104
Rmerge	0.134
Number of reflections	101458
<I/σ(I)>	8.57
Completeness [%]	100.0
Redundancy	5.5
CC(1/2)	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Midas B11 20 % v/v polypropylene glycol 400 10 % 1-propanol