3QBP

Crystal structure of fumarase Fum 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	2010-12-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	97.880, 114.080, 98.840
Unit cell angles	90.00, 107.01, 90.00

Refinement procedure

Resolution	50.000 - 1.850
R-factor	0.157
Rwork	0.155
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3no9 molecule A residues 43 to 393
RMSD bond length	0.015
RMSD bond angle	1.314
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		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.090	0.020	0.505
Number of reflections	176663
<I/σ(I)>	14.51	51.2	3.1
Completeness [%]	99.9	99.2	100
Redundancy	4.6		4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MymaA.01507.a.A1 PS00842 at 51.1 mg/mL against PACT screen condition A7, 0.2 M NaCl, 0.1 M NaOAc pH 5.0, 20% PEG 6000 soaked into PACT A7 with 25% EG as cryo-protectant, crystal tracking ID 218662a7, VAPOR DIFFUSION, SITTING DROP, temperature 289K