4ZY0

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

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	2014-09-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	173.717, 176.072, 230.579
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.630 - 2.200
R-factor	0.2007
Rwork	0.198
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kqz
RMSD bond length	0.004
RMSD bond angle	0.780
Data reduction software	MOSFLM
Data scaling software	Aimless (0.3.8)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.630	48.630	2.240
High resolution limit [Å]	2.200	12.050	2.200
Rmerge	0.406	0.077	2.998
Rpim	0.163	0.034	1.208
Total number of observations	2155326	13292	105371
Number of reflections	355767
<I/σ(I)>	5.6	14	1.5
Completeness [%]	100.0	98.5	100
Redundancy	6.1	5.6	6
CC(1/2)	0.987	0.989	0.587

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