1OO8

CRYSTAL STRUCTURE OF A1PI-PITTSBURGH IN THE NATIVE CONFORMATION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2001-12-06
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	39.360, 53.010, 208.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 * - 2.650
Rwork	0.188
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qlp
RMSD bond length	0.006 *
RMSD bond angle	24.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000 *	2.740
High resolution limit [Å]	2.650	2.650
Rmerge	0.103	0.564
Total number of observations	103240 *
Number of reflections	12840
<I/σ(I)>	15.9	2.7
Completeness [%]	96.7	93.6
Redundancy	4.88	4.12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	20 *	0.2M TRI-POTASSIUM CITRATE, 20% PEG-3350, pH 6.30, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	25 (mg/ml)
2	1	reservoir	potassium citrate	0.2 (M)
3	1	reservoir	PEG3350	20 (%)	pH6.30