6POX

Structure of human endothelialnitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.127
Spacegroup name	P 1 21 1
Unit cell lengths	59.716, 152.572, 108.711
Unit cell angles	90.00, 90.89, 90.00

Refinement procedure

Resolution	39.149 - 2.197
R-factor	0.1916
Rwork	0.189
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1p
RMSD bond length	0.009
RMSD bond angle	1.038
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1-2575_1496: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.250
High resolution limit [Å]	2.197	2.197
Rmerge	0.097	1.637
Rpim	0.085	1.426
Number of reflections	98690	4343
<I/σ(I)>	5.8	0.4
Completeness [%]	99.4	88.5
Redundancy	4.3	4
CC(1/2)	0.996	0.252

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP