1HP7

A 2.1 ANGSTROM STRUCTURE OF AN UNCLEAVED ALPHA-1-ANTITRYPSIN SHOWS VARIABILITY OF THE REACTIVE CENTER AND OTHER LOOPS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Spacegroup name	P 32 1 2
Unit cell lengths	77.570, 77.570, 124.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	99.000 - 2.100
R-factor	0.219 *
Rwork	0.219
R-free	0.27300
Structure solution method	MIR
RMSD bond length	0.006 *
RMSD bond angle	1.310 *
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
High resolution limit [Å]	2.100 *
Rmerge	0.071 *	0.354 *
Total number of observations	74819 *
Number of reflections	23044 *
Completeness [%]	91.0 *	85 *
Redundancy	3.2 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5 *	25 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	18 (mg/ml)
2	1	drop	sodium phosphate	10 (mM)
3	1	drop		50 (mM)
4	1	drop	beta-mercaptoethanol	2 (mM)
5	1	reservoir	sodium cacodylate	100 (mM)
6	1	reservoir	zinc acetate	200 (mM)
7	1	reservoir	PEG8000	5 (%(w/v))