5NHU

HUMAN ALPHA THROMBIN COMPLEXED WITH ANOPHELES GAMBIAE cE5 ANTICOAGULANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.973
Spacegroup name	I 1 2 1
Unit cell lengths	110.710, 78.640, 136.109
Unit cell angles	90.00, 101.84, 90.00

Refinement procedure

Resolution	54.177 - 1.450
R-factor	0.1803
Rwork	0.179
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u69
RMSD bond length	0.019
RMSD bond angle	1.667
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.200	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.091	0.772
Number of reflections	198548	9287
<I/σ(I)>	6.8	1
Completeness [%]	98.4	93.3
Redundancy	3.9	2.3
CC(1/2)	0.996	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	Drops consisting of equal volumes (1 microliter) of protein complex (at 6.4 mg/mL) and precipitant solution (0.1M PCTP pH 5.0, 25% w/v PEG 1500) equilibrated against a 300 microliter reservoir.