6WEV

Crystal structures of human E-NPP 1: bound to N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953736
Spacegroup name	P 21 21 21
Unit cell lengths	82.278, 158.993, 209.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.280 - 2.900
Rwork	0.211
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wet
RMSD bond length	0.006
RMSD bond angle	1.458
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.322	2.980
High resolution limit [Å]	2.900	2.900
Rpim	0.085	0.740
Number of reflections	61713	4478
<I/σ(I)>	9.9	1.1
Completeness [%]	99.9
Redundancy	26
CC(1/2)	0.993	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281	7.5 mg/mL protein against 19-22% PEG4000, 240-270 mM trilithium/triammonium/tripotassium citrate