7CTM

Crystal structure of Thermotoga maritima alpha-glucuronidase (TM0752) in complex with NADH and D-glucuronic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-11-29
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	74.150, 80.590, 88.630
Unit cell angles	90.00, 102.87, 90.00

Refinement procedure

Resolution	36.798 - 1.850
R-factor	0.1545
Rwork	0.152
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kcx
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.30)
Phasing software	PHASER
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.800	36.800	1.890
High resolution limit [Å]	1.850	8.680	1.850
Rmerge	0.123	0.022	0.868
Rmeas	0.133	0.024	0.933
Rpim	0.049	0.010	0.340
Total number of observations	295957
Number of reflections	40918	441	2614
<I/σ(I)>	12.5	40.9	2.3
Completeness [%]	94.2	98	89.6
Redundancy	7.2	7.1	7.2
CC(1/2)	0.997	1.000	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	293	14 % PEG 3350, 0.2 M trilithium citrate, 0.1 M imidazole with pH 5.8, 2-propanol