7QGT

Crystal structure of human cystathionine beta-synthase (delta516-525) in complex with AOAA.

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	2021-07-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976284
Spacegroup name	I 2 2 2
Unit cell lengths	125.553, 134.573, 169.291
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.970 - 2.691
R-factor	0.21
Rwork	0.208
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4coo
RMSD bond length	0.006
RMSD bond angle	0.870
Data reduction software	autoPROC (1.0.5)
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.846	2.922
High resolution limit [Å]	2.691	2.691
Number of reflections	22433	1123
<I/σ(I)>	6.5
Completeness [%]	92.9
Redundancy	11.6
CC(1/2)	0.988	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	140 mM Na FORMATE, 20% PEG3350