3K9X

X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH DOSE MODE
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, Hamburg
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-12-06
Detector	MAR 345
Wavelength(s)	0.8337
Spacegroup name	P 1 21 1
Unit cell lengths	62.263, 77.630, 73.732
Unit cell angles	90.00, 102.63, 90.00

Refinement procedure

Resolution	28.538 - 1.900
R-factor	0.177
Rwork	0.176
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.915
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.940
High resolution limit [Å]	1.900	4.680	1.900
Rmerge	0.053	0.025	0.314
Number of reflections	51615
<I/σ(I)>	10.9
Completeness [%]	95.4	92.3	92.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	15-22% W/V PEG MME 5000, 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