4NJJ

Crystal Structure of QueE from Burkholderia multivorans in complex with AdoMet, 6-carboxy-5,6,7,8-tetrahydropterin, and Manganese(II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-13
Detector	ADSC QUANTUM 315
Wavelength(s)	1.7399
Spacegroup name	P 43 21 2
Unit cell lengths	119.174, 119.174, 105.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.163 - 2.700
R-factor	0.1626
Rwork	0.161
R-free	0.19980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4njg
RMSD bond length	0.004
RMSD bond angle	0.773
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.200	2.800
High resolution limit [Å]	2.700	2.700
Number of reflections	21371
<I/σ(I)>	27.7	3.9
Completeness [%]	99.8	99.6
Redundancy	8.6	8.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	anaerobic, crystals formed in 2.0 M sodium dipotassium phosphate, pH 6.8, 0.1 M sodium acetate, pH 4.5, buffer-exchanged into 0.1 M HEPES, 30% v/v Jeffamine ED-2001, pH 7.0, 0.1 M manganese sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 277K