1QH1

NITROGENASE MOFE PROTEIN FROM KLEBSIELLA PNEUMONIAE, PHENOSAFRANIN OXIDIZED STATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-10-01
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	204.180, 75.220, 162.840
Unit cell angles	90.00, 122.88, 90.00

Refinement procedure

Resolution	50.000 - 1.600
R-factor	0.158 *
Rwork	0.158
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MIN
RMSD bond length	0.014
RMSD bond angle	0.033
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.054	0.166
Number of reflections	267995
<I/σ(I)>	25.03	5.12
Completeness [%]	98.9	94.3
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	8	17 *	CRYSTALLIZED ANAEROBICALLY USING LIQUID-LIQUID DIFFUSION TECHNIQUE. FINAL CONCENTRATIONS AFTER EQUILIBRATION WERE: 7% (W/V) PEG 6000, 0.4 - 0.6 M MGCL2, 50 MM TRIS-HCL PH 8, 3.3 MG/ML PROTEIN., pH 8.0, temperature 100K PRIOR TO DATA COLLECTION THE CRYSTAL WAS INCUBATED FOR 5 HOURS IN CRYOPROTECTANT (MOTHER LIQUOR WITH 25% ETHYLENE GLYCOL) CONTAINING 2 MM PHENOSAFRANIN (AN OXIDANT).

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG6000	7 (%(w/v))
2	1	1		0.4-0.6 (M)
3	1	1	Tris-HCl	50 (mM)
4	1	2	protein	3.3 (mg/ml)