6M5E

Human serum albumin with cyclic peptide dalbavancin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	197.050, 125.680, 125.740
Unit cell angles	90.00, 90.32, 90.00

Refinement procedure

Resolution	45.780 - 2.800
R-factor	0.1824
Rwork	0.180
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ao6
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.780	45.780	2.970
High resolution limit [Å]	2.800	8.400	2.800
Rmerge	0.468	0.100	4.561
Rmeas	0.479	0.102	4.670
Total number of observations	1661847
Number of reflections	75497	2866	12153
<I/σ(I)>	9.27	39.16	1.02
Completeness [%]	100.0	99.3	100
Redundancy	22.012	23.466	21.464
CC(1/2)	0.993	0.998	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Sodium citrate tribasic dihydrate pH 5.0 30 % v/v Jeffamine ED-2001 pH 7.0