1FP4

CRYSTAL STRUCTURE OF THE ALPHA-H195Q MUTANT OF NITROGENASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-10-13
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 1 21 1
Unit cell lengths	107.200, 130.200, 80.400
Unit cell angles	90.00, 111.20, 90.00

Refinement procedure

Resolution	20.000 - 2.500
Rwork	0.184
R-free	0.23900 *
RMSD bond length	0.010
RMSD bond angle	2.500 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	20.000
High resolution limit [Å]	2.500	2.500
Rmerge	0.082	0.252 *
Total number of observations	403283 *
Number of reflections	63058 *
<I/σ(I)>	7.9
Completeness [%]	88.8 *	60 *
Redundancy	6.4	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	8	298	PEG 4000, TRIS pH 8.0, sodium molybdate, microcapillary batch diffusion, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	Tris	50 (mM)	pH8.0
2	1	1		350 (mM)
3	1	2	PEG400	30 (%)
4	1	2	Tris	0.1 (M)	pH8.0
5	1	2		0.2 (M)