7NPK

ALPHA-1 ANTITRYPSIN C232S COMPLEXED WITH CMPD3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	113.790, 39.620, 90.790
Unit cell angles	90.00, 104.97, 90.00

Refinement procedure

Resolution	35.440 - 1.830
R-factor	0.219
Rwork	0.218
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house
RMSD bond length	0.009
RMSD bond angle	0.790
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.500	1.880
High resolution limit [Å]	1.830	1.830
Rmerge	0.031	0.599
Number of reflections	34232	2545
<I/σ(I)>	17	2.1
Completeness [%]	98.2
Redundancy	3.2
CC(1/2)	0.997	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	14% w/v PEG1500, 0.2M MES pH6.0