8EJZ

[4+2] Aza-Cyclase Y293F variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-27
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.068737
Spacegroup name	P 1 21 1
Unit cell lengths	41.322, 88.734, 78.627
Unit cell angles	90.00, 91.56, 90.00

Refinement procedure

Resolution	25.000 - 1.700
R-factor	0.2082
Rwork	0.207
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w98
RMSD bond length	0.003
RMSD bond angle	0.999
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.598	1.725
High resolution limit [Å]	1.696	1.696
Rmerge	0.104	0.814
Rpim	0.042	0.370
Number of reflections	61538	15518
<I/σ(I)>	14.1	2.2
Completeness [%]	98.0	87.2
Redundancy	7	5.6
CC(1/2)	0.999	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		280	PEG 3350, pH = 8.5