5FAR

Crystal structure of dihydroneopterin aldolase from Bacillus anthracis complex with 9-METHYLGUANINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	63.795, 138.209, 63.933
Unit cell angles	90.00, 89.97, 90.00

Refinement procedure

Resolution	45.170 - 2.000
R-factor	0.19494
Rwork	0.193
R-free	0.23253
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nm2
RMSD bond length	0.010
RMSD bond angle	1.468
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.210	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.111	0.084	0.585
Rmeas	0.124	0.093	0.662
Rpim	0.055	0.040	0.303
Total number of observations	288910
Number of reflections	62246
<I/σ(I)>	7.5
Completeness [%]	84.7	99.1	67.1
Redundancy	4.6	5.5	3.9
CC(1/2)		0.986	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	0.2 M Ammonium acetate, 0.1M Bis-Tris, 25% PEG3350