1DP5

THE STRUCTURE OF PROTEINASE A COMPLEXED WITH A IA3 MUTANT INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	298
Detector technology	CCD
Collection date	1999-01-01
Detector	ADSC QUANTUM
Spacegroup name	P 62 2 2
Unit cell lengths	192.660, 192.660, 52.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.200
R-factor	0.1883 *
Rwork	0.188
R-free	0.23500
RMSD bond length	0.011
RMSD bond angle	1.650
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	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.069	0.332
Number of reflections	28115
<I/σ(I)>	16
Completeness [%]	95.6 *	99.6
Redundancy	5.8 *	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6 *	298	PEG 1500, Ammounia Sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298.K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	reservoir	PEG1500	28 (%)
3	1	reservoir	ammonium sulfate	0.2 (M)
4	1	reservoir	MES	0.1 (M)
5	1	drop	MES	20 (mM)