1F0C

STRUCTURE OF THE VIRAL SERPIN CRMA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	1999-09-23
Detector	BRANDEIS - B4
Spacegroup name	P 21 21 21
Unit cell lengths	49.203, 92.455, 100.454
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 * - 2.260
R-factor	0.2277 *
Rwork	0.228
R-free	0.27200
RMSD bond length	0.015
RMSD bond angle	1.720
Data reduction software	MADNESS
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.310
High resolution limit [Å]	2.260	2.260
Rmerge	0.051	0.281
Total number of observations	75617 *
Number of reflections	21897
<I/σ(I)>	26.3
Completeness [%]	96.2	94.7 *
Redundancy	3.5	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	5 *	23 *	0.1 M Na-Acetate, 15% PEG 4000, 0.1 M MgCl2, VAPOR DIFFUSION, temperature 296K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7-10 (mg/ml)
2	1	drop	sodium acetate	0.1 (M)
3	1	drop	PEG4000	20 (%)
4	1	reservoir	sodium acetate	0.1 (M)
5	1	reservoir	PEG4000	15 (%)
6	1	reservoir		0.1 (M)