7NPL

ALPHA-1 ANTITRYPSIN (C232S) COMPLEXED WITH cmpd 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	C 1 2 1
Unit cell lengths	114.120, 39.200, 90.450
Unit cell angles	90.00, 105.38, 90.00

Refinement procedure

Resolution	55.020 - 1.820
R-factor	0.1937
Rwork	0.192
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.000	1.870
High resolution limit [Å]	1.820	1.820
Rmerge	0.033	0.714
Number of reflections	26992	642
<I/σ(I)>	15.4
Completeness [%]	77.2	24.9
Redundancy	3.1	2.4
CC(1/2)	0.997	0.471

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	14% PEG1500 0.1M MES pH6.0