1H1L

NITROGENASE MO-FE PROTEIN FROM KLEBSIELLA PNEUMONIAE, NIFV MUTANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	1999-02-08
Detector	ADSC CCD
Spacegroup name	C 1 2 1
Unit cell lengths	204.060, 75.060, 164.260
Unit cell angles	90.00, 123.95, 90.00

Refinement procedure

Resolution	40.000 - 1.900
Rwork	0.176
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qgu
RMSD bond length	0.014 *
RMSD bond angle	0.034 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CCP4
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.094	0.214
Number of reflections	154203
<I/σ(I)>	15.5	3.6
Completeness [%]	94.2	85.2
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	liquid-liquid diffusion *	7.4		CRYSTALLIZED ANAEROBICALLY USING LIQUID-LIQUID DIFFUSION TECHNIQUE. FINAL CONCENTRATIONS AFTER EQUILIBRATION WERE: 7% (W/V) PEG6000, 0.4 - 0.6 M MGCL2, 50 MM TRIS-HCL PH 7.4, 1.3 MG/ML PROTEIN.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1		10 (mM)
2	1	1	Tris-HCl	25 (mM)	pH7.4
3	1	1	protein	10.1 (mg/ml)