1NVI

Orthorhombic Crystal Form of Molybdopterin Synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	100
Detector technology	CCD
Collection date	2000
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1
Spacegroup name	I 21 21 21
Unit cell lengths	44.578, 94.860, 137.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.17667
Rwork	0.175
R-free	0.20600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fm0
RMSD bond length	0.011
RMSD bond angle	1.350 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.081	0.346
Total number of observations	156022 *
Number of reflections	22162
<I/σ(I)>	16.1	2.5
Completeness [%]	98.4	82.1
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.5	295	1.1 M (NH4)2SO4 and 0.1 M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	1.1 (M)
2	1	reservoir	HEPES	0.1 (M)	pH7.5
3	1	drop	protein	15 (mg/ml)