9RRZ

Sesterterpene Synthase from Kitasatospora viridis (apo)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 41 21 2
Unit cell lengths	95.640, 95.640, 114.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.450
R-factor	0.15646
Rwork	0.155
R-free	0.17783
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.183
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.550
High resolution limit [Å]	1.450	1.450
Rmerge	0.078	0.608
Number of reflections	90199	16548
<I/σ(I)>	10.7	2.2
Completeness [%]	95.5	98.2
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	2.9 M Sodium malonate