4ZW3

X-ray crystal structure of PfA-M1 in complex with hydroxamic acid-based inhibitor 9b

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	2014-07-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	75.230, 109.340, 117.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.226 - 1.800
R-factor	0.1616
Rwork	0.160
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ebg
RMSD bond length	0.007
RMSD bond angle	1.008
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]	80.110	80.110	1.830
High resolution limit [Å]	1.800	9.690	1.800
Rmerge	0.174	0.053	2.091
Rpim	0.070	0.023	0.849
Total number of observations	639057	4298	30858
Number of reflections	89885
<I/σ(I)>	9.8	24.5	1.5
Completeness [%]	99.3	99.1	98.1
Redundancy	7.1	6.4	6.8
CC(1/2)	0.996	0.996	0.498

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	22% (v/v) PEG 8000, 10% (v/v) glycerol, 0.1 M Tris pH 8.5, 0.2 M MgCl2