3VI1

Crystal structure of Pseudomonas aerginosa alkaline protease complexed with Substance P(1-6)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-12-21
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	78.400, 79.720, 149.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.510 - 2.000
R-factor	0.21214
Rwork	0.211
R-free	0.22485
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1akl
RMSD bond length	0.005
RMSD bond angle	0.843
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.510	37.300	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.096	0.035	0.369
Number of reflections	63706
<I/σ(I)>	6.4	20.3	2.4
Completeness [%]	98.2	90.9	98.3
Redundancy	2.36	2.48	2.25

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	33% PEG20000, 0.1M acetate buffer, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K