1PXV

The staphostatin-staphopain complex: a forward binding inhibitor in complex with its target cysteine protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2003-01-20
Detector	MARRESEARCH
Wavelength(s)	1.05
Spacegroup name	P 21 21 21
Unit cell lengths	73.485, 94.966, 110.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.800
R-factor	0.1921
Rwork	0.191
R-free	0.22100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cv8 1nyc
RMSD bond length	0.020
RMSD bond angle	1.565
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.920	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.052	0.182
Number of reflections	64796 *
<I/σ(I)>	9.8	3.5
Completeness [%]	92.0 *	89.3
Redundancy		2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	294	2 M (NH4)2SO4 and 5% isopropanol, 100 mM guanidinium hydrochloride, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	2 (M)
2	1	reservoir	isopropyl alcohol	5 (%)