6FTQ

Crystal structure of human beta-ureidopropionase (beta-alanine synthase) - mutant T299C

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	2017-09-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	C 2 2 21
Unit cell lengths	86.815, 104.244, 102.808
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.100 - 2.080
R-factor	0.17656
Rwork	0.175
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vhh
RMSD bond length	0.009
RMSD bond angle	1.322
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.630	2.130
High resolution limit [Å]	2.080	2.080
Rmerge	0.126	0.814
Rmeas	0.131	0.847
Rpim	0.036	0.232
Number of reflections	28448	2096
<I/σ(I)>	14.6	3.3
Completeness [%]	99.6	95.1
Redundancy	13.4	13
CC(1/2)	0.999	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.75	293	16% (w/v) PEG 3350 0.1 M HEPES pH 7.75 300 mM NaSCN 3 mg/ml enzyme variant