4NJI

Crystal Structure of QueE from Burkholderia multivorans in complex with AdoMet, 6-carboxy-5,6,7,8-tetrahydropterin, and Mg2+

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	2012-12-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97950
Spacegroup name	P 43 21 2
Unit cell lengths	119.126, 119.126, 104.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.892 - 2.197
R-factor	0.1541
Rwork	0.153
R-free	0.18010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4njg
RMSD bond length	0.006
RMSD bond angle	0.970
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]	28.900	2.280
High resolution limit [Å]	2.197	2.197
Number of reflections	38406
<I/σ(I)>	12.1	4.1
Completeness [%]	99.6	99.7
Redundancy	4.2	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	277	anaerobic, 1.8-2.2 M sodium dipotassium phosphate, pH 6.8, 0.1 M sodium acetate, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K