1D5S

CRYSTAL STRUCTURE OF CLEAVED ANTITRYPSIN POLYMER

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	289
Detector technology	IMAGE PLATE
Collection date	1998-10-27
Detector	MARRESEARCH
Spacegroup name	P 42 21 2
Unit cell lengths	110.170, 110.170, 76.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 3.000
R-factor	0.208 *
Rwork	0.208
R-free	0.26200
RMSD bond length	0.009 *
RMSD bond angle	1.480 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.100
High resolution limit [Å]	3.000	3.000
Rmerge	0.116	0.751
Total number of observations	38524 *
Number of reflections	9838
<I/σ(I)>	12.2
Completeness [%]	98.9	98.4
Redundancy	3.9	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	22 *	PEG 4000 sodium citrate buffer t-butanol, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	reservoir	PEG4000	20 (%(w/v))
3	1	reservoir	sodium citrate	0.1 (M)	pH5.5
4	1	reservoir	t-butanol	2.5 (%(v/v))