6FTP

Crystal form 1 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	84.240, 84.240, 97.443
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.120 - 1.800
R-factor	0.1965
Rwork	0.195
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5om8
RMSD bond length	0.010
RMSD bond angle	0.939
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]	42.120	1.910
High resolution limit [Å]	1.800	1.800
Rmeas	0.061	0.878
Number of reflections	37572	5991
<I/σ(I)>	25.31	2.76
Completeness [%]	99.9	99.8
Redundancy	9.9	10.1
CC(1/2)	1.000	0.854

Crystallization Conditions

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