3GFA

Crystal structure of a putative nitroreductase in complex with fmn (cd3205) from clostridium difficile 630 at 1.35 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-14
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162,0.97831,0.97870
Spacegroup name	C 1 2 1
Unit cell lengths	73.336, 109.891, 60.635
Unit cell angles	90.00, 104.84, 90.00

Refinement procedure

Resolution	29.988 - 1.350
R-factor	0.135
Rwork	0.134
R-free	0.15700
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.504
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.988	29.990	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.082	0.066	0.496
Total number of observations		4089	18207
Number of reflections	99649
<I/σ(I)>	3.938	8.2	1.5
Completeness [%]	98.2	99.2	81.9
Redundancy	3.7	3.5	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.7	277	43.1000% 2-methyl-2,4-pentanediol, 0.1M phosphate-citrate pH 3.7, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K