3KAQ

Flavodoxin from D. desulfuricans (semireduced form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	295
Detector technology	IMAGE PLATE
Collection date	1995-02-25
Detector	MAR scanner 180 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	95.100, 95.100, 33.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.250
R-factor	0.194
Rwork	0.194
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kap
RMSD bond length	0.014
RMSD bond angle	2.981
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.000	2.250
High resolution limit [Å]	2.150	2.150
Rmerge	0.155	0.367
Number of reflections	9173
Completeness [%]	90.2	93.3
Redundancy	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	295	Reduced flavodoxin crystals were obtained directly from the oxidized ones. Since the original conditions of growth were at pH=5.0, the crystals were carefully transferred to 2.5M ammonium sulfate, pH=7.0, the pH required for the reduction to the semiquinone state. Within 10-15 min of 100mM sodium dithionite being slowly added, the crystal colour gradually changed from yellow to purple, corresponding to the stable semireduced state., VAPOR DIFFUSION, HANGING DROP, temperature 295K