4J07

Crystal structure of a PROBABLE RIBOFLAVIN SYNTHASE, BETA CHAIN RIBH (6,7-dimethyl-8-ribityllumazine synthase, DMRL synthase, Lumazine synthase) from Mycobacterium leprae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-09
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 65 2 2
Unit cell lengths	109.950, 109.950, 288.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.250 - 1.950
R-factor	0.2101
Rwork	0.208
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w19
RMSD bond length	0.013
RMSD bond angle	1.521
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.121	0.073	0.523
Number of reflections	75991	953	5036
<I/σ(I)>	19.05	31.44	4.16
Completeness [%]	99.6	96.8	96.4
Redundancy	17.9		8.15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	MD Morpheus screen C12: 12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 30mM sodium-nitrate, 30mM di-sodium hydrogen phosphate, 30mM ammonium sulfate, 100mM Bicine/Trizma base pH 8.5; MyleA.00730.a.A1.PS00659 at 20mg/ml; direct cryo, VAPOR DIFFUSION, SITTING DROP, temperature 290K