3KCG

Crystal structure of the antithrombin-factor IXa-pentasaccharide complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9796
Spacegroup name	P 21 21 21
Unit cell lengths	78.780, 88.440, 147.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.050 - 1.700
R-factor	0.208
Rwork	0.208
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e03 1rfn
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.830	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.069	0.580
Number of reflections	112588
<I/σ(I)>	5.7	2.2
Completeness [%]	99.3	100
Redundancy	5.2	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	295	0.25M Ammonium sulfate, 19.5% PEG 3350, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K