4QBB

Structure of the foot-and-mouth disease virus leader proteinase in complex with inhibitor (N~2~-[(3S)-4-({(2R)-1-[(4-CARBAMIMIDAMIDOBUTYL)AMINO]-4-METHYL-1-OXOPENTAN-2-YL}AMINO)-3-HYDROXY-4-OXOBUTANOYL]-L-ARGINYL-L-PROLINAMIDE)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-09
Detector	ADSC QUANTUM 210
Wavelength(s)	0.93
Spacegroup name	P 1 21 1
Unit cell lengths	45.808, 110.682, 56.774
Unit cell angles	90.00, 98.12, 90.00

Refinement procedure

Resolution	45.349 - 1.600
R-factor	0.1713
Rwork	0.170
R-free	0.20130
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.399
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	REFMAC (v5.5.0110)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.205	45.349	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.022	0.174
Total number of observations		17845	29409
Number of reflections	72906
<I/σ(I)>	29.9	27.9	4.5
Completeness [%]	99.0	99.7	95
Redundancy	4.9	7.5	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	295.15	0.1M sodium acetate, 0.9M monosodium phosphate, 1.2M dipotassium phosphate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 295.15K