5OM8

Crystal form 2 of Alpha1-antichymotrypsin variant DBS-II-allo: an allosterically modulated drug-binding serpin for doxorubicin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	84.542, 84.542, 97.519
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.583 - 2.200
R-factor	0.1882
Rwork	0.185
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.885
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]	40.600	2.330
High resolution limit [Å]	2.200	2.200
Rmeas	0.193	1.048
Number of reflections	20967	3292
<I/σ(I)>	11.1	2.1
Completeness [%]	99.6	98.4
Redundancy	8.8	8.6
CC(1/2)	0.995	0.580

Crystallization Conditions

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