3Q44

X-ray crystal structure of PfA-M1 bound to Bestatin derivative 16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	75.610, 108.591, 118.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.720 - 1.800
R-factor	0.18747
Rwork	0.185
R-free	0.22665
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ebg
RMSD bond length	0.018
RMSD bond angle	1.594
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0063)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.610	1.900
High resolution limit [Å]	1.800	1.800
Number of reflections	90904
Completeness [%]	100.0	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	22% (vol/vol) polyethylene glycol 8000, 10% (vol/vol) glycerol, 0.1 M Tris (pH 8.5), 0.2 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K