2VID

Serine protease SplB from Staphylococcus aureus at 1.8A resolution

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	2006-08-12
Detector	MARRESEARCH
Spacegroup name	P 41 21 2
Unit cell lengths	117.475, 117.475, 73.293
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.213
Rwork	0.211
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2as9
RMSD bond length	0.016
RMSD bond angle	1.516
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.060	0.350
Number of reflections	48001
<I/σ(I)>	29.4	4.2
Completeness [%]	99.0	99
Redundancy	14.4	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	SITTING DROP VAPOR DIFFUSION; 20C; GROWN BY MIXING EQUAL VOLUMES OF SPLB (35 MG/ML IN 5MM TRIS-HCL, PH 8.0 CONTAINING 50MM NACL) AND 0.1M TRIS-HCL, PH 8.5-9.0 CONTAINING 30% PEG 3350 (OPTIMIZED HAMPTON RESEARCH INDEX SOLUTION NUMBER 45)