6MGS

Crystal structure of alpha-Amino-beta-Carboxymuconate-epsilon-Semialdehyde-Decarboxylase with Space Group of C2221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	102.480, 154.170, 154.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.491 - 3.131
R-factor	0.2365
Rwork	0.229
R-free	0.30050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hbv
RMSD bond length	0.010
RMSD bond angle	1.221
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHENIX (1.10.1)
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.170
High resolution limit [Å]	3.120	8.460	3.120
Rmerge	0.142	0.063	0.951
Rmeas	0.163	0.073	1.112
Rpim	0.079	0.036	0.564
Number of reflections	21665	1136	1059
<I/σ(I)>	4.4
Completeness [%]	98.5	94.7	97
Redundancy	4.4	4.1	3.8
CC(1/2)		0.993	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	298	8% (v/v) TacsimateTM pH 6.0 and 20% (w/v) polyethylene glycol 3,350