7OUB

High resolution structure of Alpha-1-acid glycoprotein bound to potent anti-tumour compound UCN-01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	80
Detector technology	PIXEL
Collection date	2020-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 61
Unit cell lengths	88.270, 88.270, 53.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.130 - 1.820
R-factor	0.157
Rwork	0.156
R-free	0.17680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3apu
Data reduction software	XDS (2 0.5.902)
Data scaling software	DIALS (1.14)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18_3855)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.440	4.940
High resolution limit [Å]	1.820	1.820
Rmerge	0.058	0.160
Rmeas	0.060	0.169
Rpim	0.014	0.051
Number of reflections	21541	1034
<I/σ(I)>	34.3	9.9
Completeness [%]	99.7	96
Redundancy	18.4	10.3
CC(1/2)	0.999	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	294	0.1M HEPES 1.4M sodium acetate