1ZHM

Crystal Structure of the Catalytic Domain of the Coagulation Factor XIa in Complex with Benzamidine (S434A-T475A-K437 Mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	113
Detector technology	CCD
Collection date	2001-11-14
Detector	CUSTOM-MADE
Wavelength(s)	1.100
Spacegroup name	I 2 3
Unit cell lengths	120.052, 120.052, 120.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.960 - 1.960
Rwork	0.170
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xx9 chain A
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	1.960	1.960
Rmerge	0.075	0.336
Number of reflections	20831
<I/σ(I)>	36	6.7
Completeness [%]		100
Redundancy	16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	283	Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K