2R01

Crystal structure of a putative fmn-dependent nitroreductase (ct0345) from chlorobium tepidum tls at 1.15 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	2007-07-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97949, 0.97922
Spacegroup name	P 21 21 2
Unit cell lengths	60.030, 64.720, 48.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.490 - 1.150
R-factor	0.149
Rwork	0.148
R-free	0.16500
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.454
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.490	28.490	1.190
High resolution limit [Å]	1.150	2.480	1.150
Rmerge	0.045	0.018	0.347
Number of reflections	66535
<I/σ(I)>	10.2	33.2	2.19
Completeness [%]	98.8	98.3	96.6
Redundancy	3.14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.7	277	NANODROP, 0.2M KH2PO4, 20.0% PEG 3350, No Buffer pH 4.7, VAPOR DIFFUSION, SITTING DROP, temperature 277K