3TJ7

GBAA_1210 protein, a putative adenylate cyclase, from Bacillus anthracis in complex with AMP

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	2011-07-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	67.229, 86.315, 76.438
Unit cell angles	90.00, 102.02, 90.00

Refinement procedure

Resolution	38.000 - 2.100
R-factor	0.1955
Rwork	0.193
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sy3
RMSD bond length	0.019
RMSD bond angle	1.717
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.400	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.076	0.046	0.459
Number of reflections	48611
<I/σ(I)>	9.9		2.05
Completeness [%]	97.9	98.6	77.5
Redundancy	3.7	3.6	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289	0.8 M lithium sulfate, 0.1 M sodium acetate - HCl, pH 4.6, crystals were soaked in 10 mM AMP, VAPOR DIFFUSION, SITTING DROP, temperature 289K