6QTL

Caffeine recognizing nanobody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	83.260, 60.990, 87.670
Unit cell angles	90.00, 93.69, 90.00

Refinement procedure

Resolution	58.400 - 2.250
R-factor	0.1963
Rwork	0.194
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qsk
RMSD bond length	0.007
RMSD bond angle	0.929
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.400	58.400	2.200
High resolution limit [Å]	2.000	10.000	2.000
Rmerge	0.141	0.032	0.755
Rmeas	0.150	0.035	0.799
Total number of observations	491122
Number of reflections	54239	500	12288
<I/σ(I)>	10.47	36.9	3.01
Completeness [%]	91.0	95.8	83.3
Redundancy	9.055	7.852	9.141
CC(1/2)	0.999	1.000	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M MgCl2, NaAc pH 5.5 100mM, PEG 2k 25%