8EJY

[4+2] Aza-Cyclase F293A variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2021-09-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	60.524, 79.567, 82.248
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.470
R-factor	0.2097
Rwork	0.207
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w98
RMSD bond length	0.004
RMSD bond angle	1.199
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]	100.000	2.510
High resolution limit [Å]	2.470	2.470
Rmerge	0.110	1.406
Rmeas	0.114
Rpim	0.030	0.376
Number of reflections	14813	735
<I/σ(I)>	18.9
Completeness [%]	100.0	100
Redundancy	14.4	14.7
CC(1/2)	0.999	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		283	PEG 3350, pH = 7.5