3NG3

Crystal structure of deoxyribose phosphate aldolase from mycobacterium avium 104 in a schiff base with an unknown aldehyde

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	2010-05-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9774
Spacegroup name	C 1 2 1
Unit cell lengths	90.480, 116.320, 101.280
Unit cell angles	90.00, 105.76, 90.00

Refinement procedure

Resolution	44.780 - 2.150
R-factor	0.188
Rwork	0.186
R-free	0.22800
Structure solution method	MR, MR
Starting model (for MR)	1j2w
RMSD bond length	0.015
RMSD bond angle	1.362
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.780	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.043	0.157
Number of reflections	50086
<I/σ(I)>	23.03	7.9
Completeness [%]	91.3	95.8
Redundancy	4.2	4.06

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	JCSG SCREEN CONDITION H3: 100MM BIS-TRIS PH 5.5, 25% PEG 3350; PROTEIN AT 60 MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K