4ZX9

X-ray crystal structure of PfA-M17 in complex with hydroxamic acid-based inhibitor 10b

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	2014-10-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	173.849, 176.970, 229.862
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.742 - 2.600
R-factor	0.2228
Rwork	0.221
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kqz
RMSD bond length	0.002
RMSD bond angle	0.585
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.480	48.480	2.640
High resolution limit [Å]	2.600	14.240	2.600
Rmerge	0.284	0.053	1.426
Rpim	0.097	0.019	0.504
Total number of observations	1499465	9179	74272
Number of reflections	195787
<I/σ(I)>	5.4	12.4	1.4
Completeness [%]	90.7	81.6	93.1
Redundancy	7.7	7.8	7.5
CC(1/2)	0.983	0.998	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	40% (v/v) PEG 400, 0.1 M Tris pH 8.5, 0.2 M Li2SO4