4XDE

Coagulation Factor XII protease domain crystal structure

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	2012-05-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	124.126, 124.126, 38.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.100 - 2.140
R-factor	0.22418
Rwork	0.222
R-free	0.26235
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1YBW with 44% identity
RMSD bond length	0.013
RMSD bond angle	1.855
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.100	2.199
High resolution limit [Å]	2.140	2.140
Rmerge	0.085
Number of reflections	16670
<I/σ(I)>	23
Completeness [%]	95.2
Redundancy	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.2 M Ammonium sulphate, 0.05 M tri-sodium citrate, 3%(w/v) isopropanol.