5DU3

Active form of human C1-inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.953
Spacegroup name	P 21 21 21
Unit cell lengths	57.410, 75.380, 203.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.400 - 2.100
R-factor	0.20818
Rwork	0.206
R-free	0.25697
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oay
RMSD bond length	0.024
RMSD bond angle	2.066
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.400	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.065
Rpim	0.042	0.431
Number of reflections	52693
<I/σ(I)>	14	1.6
Completeness [%]	100.0	99.9
Redundancy	4.7
CC(1/2)	0.998	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20% PEG3350 w/v and 200 mM KF with a crystallization drop size of 1 microlitre and a protein content of 70% w/v