6EE3

X-ray crystal structure of Pf-M1 in complex with inhibitor (6k) 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	74.960, 108.601, 118.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.401 - 1.820
R-factor	0.1533
Rwork	0.151
R-free	0.19570
RMSD bond length	0.010
RMSD bond angle	1.208
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.9)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.300	54.300	1.850
High resolution limit [Å]	1.820	9.800	1.820
Rmerge	0.182	0.057	0.996
Rmeas	0.196	0.063	1.077
Rpim	0.072	0.026	0.406
Total number of observations	637254
Number of reflections	87047	652	4363
<I/σ(I)>	8.9
Completeness [%]	100.0	98.7	99.3
Redundancy	7.3	5.8	6.9
CC(1/2)	0.993	0.993	0.640

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