2H5D

0.9A resolution crystal structure of alpha-lytic protease complexed with a transition state analogue, MeOSuc-Ala-Ala-Pro-Val boronic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2004-06-19
Detector	ADSC QUANTUM 315
Spacegroup name	P 32 2 1
Unit cell lengths	65.768, 65.768, 79.554
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 0.900
R-factor	0.08
R-free	0.09100
Structure solution method	REFINEMENT OF PREVIOUSLY-SOLVED STRUCTURE OF ALPHA-LYTIC PROTEASE BOUND TO MEOSUC-ALA-ALA-PRO-ALA BORONIC ACID
Starting model (for MR)	SAME PROTEIN BOUND TO MEOSUC-ALA-ALA-PRO-ALA BORONIC ACID AT 0.9A RESOLUTION (UNPUBLISHED DATA BUT RELATED TO 1P02)
RMSD bond length	0.016
RMSD bond angle	0.045
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.500	0.910
High resolution limit [Å]	0.900	0.900
Rmerge	0.085	0.448
Number of reflections	147100
<I/σ(I)>	27.9	4.8
Completeness [%]	99.9	99.5
Redundancy	8.7	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8	298	1.3M LITHIUM SULFATE, 0.02M TRIS, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K, pH 8.00