3GWP

Crystal structure of carbon-sulfur lyase involved in aluminum resistance (YP_878183.1) from CLOSTRIDIUM NOVYI NT at 2.90 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-10
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	78.740, 108.948, 207.642
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.775 - 2.900
R-factor	0.225
Rwork	0.223
R-free	0.27100
Structure solution method	MR
Starting model (for MR)	3fd0
RMSD bond length	0.011
RMSD bond angle	1.065
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.775	29.770	2.980
High resolution limit [Å]	2.900	12.970	2.900
Rmerge	0.243	0.061	0.749
Total number of observations		1517	10891
Number of reflections	40426
<I/σ(I)>	3.121	10.5	1
Completeness [%]	99.9	91.1	100
Redundancy	3.7	3.2	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	277	0.2000M (NH4)2Tartrate, 20.0000% PEG-3350, No Buffer pH 6.6, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K, VAPOR DIFFUSION, SITTING DROP