5OM3

Crystal structure of Alpha1-antichymotrypsin variant DBS-I5: a MMP14-cleavable 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	84.321, 84.321, 98.156
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.160 - 2.000
R-factor	0.1806
Rwork	0.179
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.861
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]	42.200	2.120
High resolution limit [Å]	2.000	2.000
Rmeas	0.011	0.908
Number of reflections	27859	4407
<I/σ(I)>	15.6	2.6
Completeness [%]	99.8	99.4
Redundancy	7.1	7
CC(1/2)	0.999	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium sulfate, 0.1 M BIS-TRIS pH 5.5, 25 % w/v PEG 3350