4E05

Anophelin from the malaria vector inhibits thrombin through a novel reverse-binding mechanism

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 31 1 2
Unit cell lengths	120.180, 120.180, 77.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.658 - 2.304
R-factor	0.1709
Rwork	0.169
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u69
RMSD bond length	0.009
RMSD bond angle	1.059
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	104.079	62.320	2.430
High resolution limit [Å]	2.304	7.290	2.304
Rmerge		0.039	0.683
Total number of observations		5345	16797
Number of reflections	28423
<I/σ(I)>	16.6	14.1	1.1
Completeness [%]	99.8	98.8	99
Redundancy	5.8	5.7	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	100 mM HEPES, pH 7.5, 1.4 M tri-sodium citrate, VAPOR DIFFUSION, SITTING DROP, temperature 293K