9QP8

Diels Alderase Cyc15b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-27
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.976
Spacegroup name	P 31 2 1
Unit cell lengths	78.410, 78.410, 123.450
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.150 - 2.200
Rwork	0.195
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.485
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.150	41.150	2.020
High resolution limit [Å]	1.970	9.030	1.970
Rmerge	0.395	0.111	7.523
Rmeas	0.415	0.116	7.917
Rpim	0.126	0.035	2.458
Number of reflections	31669	395	2204
<I/σ(I)>	6.5	21.7	0.4
Completeness [%]	99.9	99.1	99.6
Redundancy	20.2	17.8	19.7
CC(1/2)	0.995	0.998	0.324

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	Sodium phosphate monobasic monohydrate, Potasium phosphate monobasic, Sodium HEPES