4ZW8

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	75.530, 109.110, 118.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.688 - 2.000
R-factor	0.1757
Rwork	0.174
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ebg
RMSD bond length	0.003
RMSD bond angle	0.699
Data reduction software	MOSFLM
Data scaling software	Aimless (0.3.8)
Phasing software	PHASES
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.690	35.690	2.050
High resolution limit [Å]	2.000	9.380	2.000
Rmerge	0.158	0.053	1.191
Rpim	0.065	0.024	0.513
Total number of observations	447176	4287	26815
Number of reflections	66805
<I/σ(I)>	8.5	21.1	1.5
Completeness [%]	99.9	98.4	99.7
Redundancy	6.7	5.8	6
CC(1/2)	0.994	0.989	0.593

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