5VN2

Crystal structure of 3-oxoacyl-[acyl-carrier protein] reductase from Brucella melitensis in complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-22
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	74.560, 92.710, 129.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.1512
Rwork	0.150
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4one
RMSD bond length	0.006
RMSD bond angle	0.773
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((dev_2744))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.073	0.020	0.557
Rmeas	0.081	0.022	0.617
Number of reflections	71305	858	5232
<I/σ(I)>	17.22	57.84	2.99
Completeness [%]	99.6	94.3	99.9
Redundancy	5.407	4.783	5.407
CC(1/2)	0.999	1.000	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	MCSG1 F5 (273386f5): 20% PEG3350, 20mM Sodium acetate, 4mM NAD, protein conc. 19.9mg/mL, cryo 15% ethylene glycol: unique puck ID: jif2-4