1I3U

THREE-DIMENSIONAL STRUCTURE OF A LLAMA VHH DOMAIN COMPLEXED WITH THE DYE RR1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID2
Synchrotron site	ESRF
Beamline	ID2
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	0.988
Spacegroup name	H 3 2
Unit cell lengths	77.435, 77.435, 175.019
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.500 - 1.950
R-factor	0.232
Rwork	0.232
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	VHH52 anti-R1 unliganded
RMSD bond length	0.007
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.057 *	0.144 *
Total number of observations	189080 *
Number of reflections	15022
<I/σ(I)>	4.7	4.7
Completeness [%]	99.7	99.7
Redundancy	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	20 *	MME 5000, sodium acetate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	reservoir	ammonium sulfate	0.9-1.8 (M)
3	1	reservoir	HEPES	0.1 (M)	pH7.5
4	1	reservoir	PEG400	1 (%)