6FZQ

Crystal structure of scFv-SM3 in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-04
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	35.324, 69.639, 90.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.210 - 1.700
R-factor	0.17653
Rwork	0.175
R-free	0.22521
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5owp
RMSD bond length	0.013
RMSD bond angle	1.738
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.590	1.790
High resolution limit [Å]	1.700	1.700
Rpim	0.028	0.409
Number of reflections	24914
<I/σ(I)>	16.5	2.1
Completeness [%]	98.1	91.2
Redundancy	7.3	7.1
CC(1/2)	0.999	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG 3350 disodium hydrogen phosphate