5OM7

Crystal structure of Alpha1-antichymotrypsin variant DBS-II: a drug-binding serpin for doxorubicin

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	2016-09-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	84.463, 84.463, 98.322
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.231 - 1.727
R-factor	0.1907
Rwork	0.188
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.268
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.231	1.830
High resolution limit [Å]	1.730	1.730
Rmeas	0.066	0.936
Number of reflections	42863	6786
<I/σ(I)>	18.1	2.4
Completeness [%]	99.6	98.8
Redundancy	8.2	8.4
CC(1/2)	0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium chloride, 20 % w/v PEG 3350