3ZOD

Crystal structure of FMN-binding protein (NP_142786.1) from Pyrococcus horikoshii with bound benzene-1,4-diol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-30
Detector	MARRESEARCH SX-165
Spacegroup name	P 61 2 2
Unit cell lengths	46.395, 46.395, 269.637
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.740 - 1.680
R-factor	0.21508
Rwork	0.213
R-free	0.24851
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r6v
RMSD bond length	0.012
RMSD bond angle	1.620
Data reduction software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.780
High resolution limit [Å]	1.680	1.680
Rmerge	0.060	0.470
Number of reflections	18582
<I/σ(I)>	22.6	3.7
Completeness [%]	89.2	91.6
Redundancy	11.2	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	VAPOR DIFFUSION AT 293K; CONDITIONS CONTAINING PEG 3350 OR 6000 (10-20% W/V) AS PRECIPITATION AGENT AND DIFFERENT SALTS (50-200 MM MAGNESIUM CLORIDE, POTASSIUM FORMATE, NATRIUM FORMATE, AMMONIUM FORMATE, MAGNESIUM FORMATE)