4Y6D

Factor Xa complex with GTC000101

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2002-10-08
Detector	ADSC QUANTUM 210
Wavelength(s)	0.93
Spacegroup name	P 21 21 21
Unit cell lengths	56.863, 72.729, 78.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.550
R-factor	0.2002
Rwork	0.199
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ezq
RMSD bond length	0.008
RMSD bond angle	1.344
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.055	0.040	0.514
Total number of observations	157978
Number of reflections	46306
<I/σ(I)>	12.6
Completeness [%]	96.2	97.2	83.5
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16-20% PEG 6K, 50mM Mes-NaOH pH 5.7-6.0, 5 mM CaCl2, and 50 mM NaCl