8SV5

Crystal structure of Bacillus anthracis dihydroneopterin aldolase in complex with 6-hydroxymethyl-7,8-dihydropterin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	63.421, 101.849, 77.204
Unit cell angles	90.00, 101.17, 90.00

Refinement procedure

Resolution	29.880 - 2.160
R-factor	0.1826
Rwork	0.181
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8su7
RMSD bond length	0.003
RMSD bond angle	0.631
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.115	0.071	0.742
Rmeas	0.133	0.081	0.975
Rpim	0.065	0.038	0.624
Total number of observations	173082
Number of reflections	49567	5234	4009
<I/σ(I)>	7.7
Completeness [%]	96.3	99.9	78.7
Redundancy	3.5	4.2	1.7
CC(1/2)	0.991	0.994	0.468

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	Sodium acetate, cacodylate, etc.