1AKV

D95A SEMIQUINONE FLAVODOXIN MUTANT FROM D. VULGARIS

Experimental procedure

Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	1995-08
Detector	MARRESEARCH
Spacegroup name	P 43 21 2
Unit cell lengths	52.610, 52.610, 138.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.000
R-factor	0.201 *
Rwork	0.210
R-free	0.25700 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	0.045
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.980
High resolution limit [Å]	1.960	1.960
Rmerge	0.440	0.337 *
Total number of observations	49473 *
Number of reflections	13307
<I/σ(I)>	17.5	1.7
Completeness [%]	99.5 *	96.5 *
Redundancy	4.8	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7		60-70% AMMONIUM SULFATE, 100MM TRIS-HCL, PH=7.0.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12-15 (mg/ml)
2	1	drop	ammonium sulfate	30-35 (%sat)
3	1	drop	Tris-HCl	50 (mM)	or 25mM sodium phosphate containing 1mM EDTA
4	1	reservoir	ammonium sulfate	60-70 (%sat)