5OM5

Crystal structure of Alpha1-antichymotrypsin variant DBS-I-allo1: an allosterically triggered drug-binding serpin for doxycycline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	P 31 2 1
Unit cell lengths	84.732, 84.732, 97.152
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.366 - 1.595
R-factor	0.1777
Rwork	0.177
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.021
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]	42.400	1.690
High resolution limit [Å]	1.595	1.595
Rmeas	0.063	0.934
Number of reflections	53832	8352
<I/σ(I)>	18.5	2.1
Completeness [%]	99.4	96.7
Redundancy	7.1	6.9
CC(1/2)	0.999	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES pH 7.0, 30 % v/v Jeffamine ED-2001 pH 7.0