2XUQ

CRYSTAL STRUCTURE OF the MACHE-Y337A mutant in complex with soaked TZ2PA6 ANTI-SYN inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-22
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	78.600, 109.700, 227.939
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.20215
Rwork	0.201
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j06
RMSD bond length	0.011
RMSD bond angle	1.333
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.080	0.560
Number of reflections	54760
<I/σ(I)>	17.3	3.4
Completeness [%]	99.7	99.7
Redundancy	5	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		PROTEIN WAS CRYSTALLIZED FROM PEG-600 25-35% (V/V) IN 50-100 MM HEPES, PH 6.0-7.0, OR WITH PEG-550 MME 30% (V/V) IN 50 MM NA ACETATE, PH 7.5