3RFQ

Crystal structure of Pterin-4-alpha-carbinolamine dehydratase MoaB2 from Mycobacterium marinum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	125.640, 137.640, 73.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.250
R-factor	0.1745
Rwork	0.173
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oi9
RMSD bond length	0.014
RMSD bond angle	1.420
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.129	0.082	0.410
Number of reflections	30064	392	1858
<I/σ(I)>	10.14	18.38	3.83
Completeness [%]	97.5	96.8	82.7
Redundancy	6		5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	MymaA.00778.a.A1 PS00869 at 45.9 mg/mL against PACT screen condition G10 20 mM Na/K phosphate, 0.1 M BisTris Propane pH 7.5, 20% PEG 3350 with 25% ethylene glycol as cryo-protection reagent, crsytal tracking ID 219070g10, VAPOR DIFFUSION, SITTING DROP, temperature 289K