3R13

Crystal structure of a Deoxyribose-phosphate aldolase (TM_1559) from THERMOTOGA MARITIMA at 1.83 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-31
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.89194,0.97946,0.97929
Spacegroup name	P 1 21 1
Unit cell lengths	53.904, 52.481, 85.462
Unit cell angles	90.00, 95.59, 90.00

Refinement procedure

Resolution	44.677 - 1.830
R-factor	0.1564
Rwork	0.154
R-free	0.19280
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.432
Data reduction software	XDS
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.677	44.677	1.930
High resolution limit [Å]	1.830	5.790	1.830
Rmerge	0.094	0.034	0.552
Total number of observations		5003	23040
Number of reflections	42195
<I/σ(I)>	8.2	21.6	2.4
Completeness [%]	100.0	99.7	100
Redundancy	3.7	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	40.0% 1,2-propanediol, 0.05M calcium acetate, 0.1M acetate pH 4.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K