5YSS

Crystal structure of aminocaproic acid cyclase in complex with NAD (+)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	103.5
Detector technology	CCD
Collection date	2015-10-16
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	62.470, 148.259, 62.382
Unit cell angles	90.00, 101.47, 90.00

Refinement procedure

Resolution	30.611 - 2.276
R-factor	0.1999
Rwork	0.197
R-free	0.27070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2q
RMSD bond length	0.008
RMSD bond angle	1.083
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.276	6.210	2.290
Rmerge	0.118	0.063	0.891
Rmeas	0.128	0.068	0.968
Rpim	0.049	0.027	0.372
Number of reflections	46488	2163	2126
<I/σ(I)>	8.8
Completeness [%]	91.8	83.8	82.3
Redundancy	6.8	6.3	6
CC(1/2)		0.995	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	sodium acetate