2OBX

Lumazine synthase RibH2 from Mesorhizobium loti (Gene mll7281, Swiss-Prot entry Q986N2) complexed with inhibitor 5-Nitro-6-(D-Ribitylamino)-2,4(1H,3H) Pyrimidinedione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9A
Synchrotron site	NSLS
Beamline	X9A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-26
Detector	MAR CCD 165 mm
Wavelength(s)	0.9794
Spacegroup name	C 1 2 1
Unit cell lengths	154.385, 122.218, 94.929
Unit cell angles	90.00, 125.43, 90.00

Refinement procedure

Resolution	50.000 - 2.530
R-factor	0.2165
Rwork	0.213
R-free	0.28050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t13
RMSD bond length	0.007
RMSD bond angle	1.413
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.700	2.660
High resolution limit [Å]	2.530	2.530
Rmerge	0.074	0.255
Number of reflections	46427
<I/σ(I)>	9.7	2.9
Completeness [%]	96.7	89.2
Redundancy	3.4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	292	16% PEG 4000, 15% isopropanol, 20mM sodium/potassium phosphate pH 7.0, 0.1M ammonium sulfate, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 292K