2ORO

Murine inducible nitric oxide synthase oxygenase domain (delta 114) (r)-1-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-pyrrolidine-2-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	1998-01-18
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	63.378, 73.329, 93.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.070 - 2.000
Rwork	0.210
R-free	0.24400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1nos
RMSD bond length	0.007
RMSD bond angle	0.800
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	X-PLOR
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.070	2.120
High resolution limit [Å]	2.000	2.000
Number of reflections	28499
<I/σ(I)>	8	2.76
Completeness [%]	94.2	72.7
Redundancy	3.3	1.94

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	308	CRYSTALS OF MURINE DELTA114 INOS WERE PREPARED IN THE PRESENCE OF IMIDAZOLE FOLLOWING THE PROCEDURES OF CRANE ET AL. (REFERENCE 1) AS FOLLOWS: THE 6 UL CRYSTALLIZATION DROPS CONTAINED 20 MG/ML MURINE DELTA114 INOS, 20 MM HEPES PH 7.6, 5 % GLYCEROL, 0.5 MM DTT, 6.8 % PEG-3350, 60 MM NA2SO3, AND 50 MM IMIDAZOLE/ MALATE BUFFER PH 4.7 WERE PLACED OVER A 1 ML RESERVOIR CONTAINING 13.6 % PEG-3350, 120 MM NA2SO3, AND 100 MM IMIDAZOLE/MALATE BUFFER PH 4.7. THESE CRYSTALS WERE SOAKED FOR 25 HOURS IN 5 UM (R)-1-(2-Imidazol-1-yl-6- methyl-pyrimidin-4-yl)-pyrrolidine-2-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide, 14 % PEG-3350, 1 MM NAN3, 50 MM MES PH 6.5 AND 50 MM NA2SO3., pH 4.70, VAPOR DIFFUSION, HANGING DROP, temperature 308K