3SW2

X-ray crystal structure of human FXA in complex with 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-19
Detector	ADSC QUANTUM 210
Spacegroup name	P 21 21 21
Unit cell lengths	57.018, 72.515, 77.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.876 - 2.420
R-factor	0.1992
Rwork	0.193
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ens
RMSD bond length	0.009
RMSD bond angle	1.085
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	PHENIX ((PHENIX.REFINE: DEV_501))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.960	2.550
High resolution limit [Å]	2.420	2.420
Rmerge	0.059	0.381
Number of reflections	12780
<I/σ(I)>	16.3	2.7
Completeness [%]	99.6	97.8
Redundancy	5.5	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	15-22% w/v PEG5000 MME, 0.01 M calcium acetate, 0.35 M sodium acetate, 0.1 M lithium sulfate, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K