3D2O

Crystal Structure of Manganese-metallated GTP Cyclohydrolase Type IB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97607
Spacegroup name	C 2 2 21
Unit cell lengths	92.225, 100.420, 113.947
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.330 - 2.040
R-factor	0.189
Rwork	0.185
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3D1T
RMSD bond length	0.019
RMSD bond angle	1.754
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.110
High resolution limit [Å]	2.040	2.040
Rmerge	0.071	0.428
Number of reflections	33675
<I/σ(I)>	11
Completeness [%]	99.8	99.9
Redundancy	4.5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	(PEG 6000, 10-16%), LiCl (1-1.4 M), Tris (50 mM, pH 9.0) and Tris-Cl (50 mM, pH 7.0). Enzym sample prepared at 10 mg/mL in 50 mM Tris-HCl, 50 mM KCl, 1 mM DTT, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K