5VNW

Crystal structure of Nb.b201 bound to human serum albumin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-11-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	66.338, 72.150, 108.513
Unit cell angles	96.14, 104.60, 104.02

Refinement procedure

Resolution	39.600 - 2.600
R-factor	0.2219
Rwork	0.221
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5id7
RMSD bond length	0.003
RMSD bond angle	0.500
Data reduction software	XDS (Nov 1, 2016)
Data scaling software	XDS (Nov 1, 2016)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX ((1.11.1_2575:0000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.780	2.760
High resolution limit [Å]	2.600	2.600
Number of reflections	55905
<I/σ(I)>	8.99	0.75
Completeness [%]	97.7	94.4
Redundancy	3.5	3.3
CC(1/2)	0.998	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1,6-hexanediol, 1-butanol, 1,2-propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol, Tris(base)/BICINE pH 8.5, PEG 500 MME, PEG 20,0000, sodium chloride, HEPES pH 7.5