3VZD

Crystal structure of Sphingosine Kinase 1 with inhibitor and ADP

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC315R
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	102.202, 106.573, 226.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.2086
Rwork	0.205
R-free	0.26860
Structure solution method	MAD
RMSD bond length	0.020
RMSD bond angle	2.040
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	113.228	96.395	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.065	0.033	0.368
Rmeas		0.039	0.432
Rpim		0.020	0.223
Total number of observations		13368	54012
Number of reflections	108742
<I/σ(I)>	14.3	32.9	3.1
Completeness [%]	98.8	99.6	97.3
Redundancy	3.6	3.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop	6	289	1.0-1.4M ammonium sulfate, 0.3-1.3M NaCl, 0.1M Bis-Tris, pH 6.0, sitting drop, temperature 289K