6EE4

X-ray crystal structure of Pf-M1 in complex with inhibitor (6m) and catalytic zinc ion

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	2014-07-15
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	75.110, 108.860, 118.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.291 - 1.580
R-factor	0.1594
Rwork	0.158
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.810
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.9)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.420	46.420	1.600
High resolution limit [Å]	1.580	8.640	1.580
Rmerge	0.157	0.063	1.445
Rmeas	0.169	0.068	1.568
Rpim	0.063	0.027	0.601
Total number of observations	964069
Number of reflections	133245	927	6396
<I/σ(I)>	9.3
Completeness [%]	99.9	98.4	98.2
Redundancy	7.2	6	6.5
CC(1/2)	0.996	0.995	0.470

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