4X3R

Avi-GCPII structure in complex with FITC-conjugated GCPII-specific inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	I 2 2 2
Unit cell lengths	101.710, 130.163, 159.536
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.860
R-factor	0.1493
Rwork	0.148
R-free	0.18040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ngp
RMSD bond length	0.020
RMSD bond angle	2.032
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.400		1.970
High resolution limit [Å]	1.860	5.540	1.860
Rmerge	0.115	0.079	0.672
Rmeas	0.131	0.090	0.767
Total number of observations	397397
Number of reflections	88586	3531	14036
<I/σ(I)>	7.98	18.85	1.93
Completeness [%]	99.5	98.5	98.4
Redundancy	4.49		4.34

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289.15	33% pentaerythritol propoxylate (Hampton Research), 1.5% PEG 3350 (Fluka), 100 mM Tris HCl