5OM2

Crystal structure of Alpha1-antichymotrypsin variant DBS-I1: a drug-binding serpin for doxycycline

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	CCD
Collection date	2014-07-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	84.917, 84.917, 98.399
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.892 - 1.470
R-factor	0.1741
Rwork	0.173
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.063
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]	42.500	1.560
High resolution limit [Å]	1.470	1.470
Rmeas	0.059	0.992
Number of reflections	69528	10730
<I/σ(I)>	20.2	2.1
Completeness [%]	99.1	95.9
Redundancy	7.5	6.5
CC(1/2)	1.000	0.726

Crystallization Conditions

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