3B4R

Site-2 Protease from Methanocaldococcus jannaschii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-01
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0809
Spacegroup name	H 3
Unit cell lengths	124.420, 124.420, 136.720
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.990 - 3.300
R-factor	0.251
Rwork	0.251
R-free	0.31800
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.420
High resolution limit [Å]	3.300	3.300
Number of reflections	11853
<I/σ(I)>	14	2.4
Completeness [%]	99.3	99.8
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	295	0.1 M Tris (pH 8.8), 20% (w/v) PEG400, 50 mM NaCl, 5 mM CaCl2 and 30 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
1	VAPOR DIFFUSION, HANGING DROP	8.8	295	0.1 M Tris (pH 8.8), 20% (w/v) PEG400, 50 mM NaCl, 5 mM CaCl2 and 30 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K