6HGN

Crystal structure of Alpha1-antichymotrypsin variant DBS-II-allo-L55V: an allosterically controlled doxorubicin-binding serpin with an unprecedentedly high ligand release efficacy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	84.832, 84.832, 97.066
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.416 - 1.478
R-factor	0.1797
Rwork	0.179
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5om7
RMSD bond length	0.009
RMSD bond angle	1.073
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.416	1.570
High resolution limit [Å]	1.478	1.478
Rmeas	0.069	1.168
Number of reflections	67808
<I/σ(I)>	18.5	1.92
Completeness [%]	99.8
Redundancy	13.1
CC(1/2)	0.999	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2 % Tacsimate pH 4.0, 0.1 M Sodium acetate trihydrate pH 4.6, 16 % w/v PEG 3,350