7CTL

Crystal structure of NADH bound holo form of alpha-glucuronidase (TM0752) from Thermotoga maritima at 1.97 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-08-05
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	72.720, 81.280, 89.000
Unit cell angles	90.00, 103.03, 90.00

Refinement procedure

Resolution	29.650 - 1.970
R-factor	0.1785
Rwork	0.176
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kcx
RMSD bond length	0.007
RMSD bond angle	0.804
Data reduction software	MOSFLM (7.2.1)
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.650	29.650	2.020
High resolution limit [Å]	1.970	9.030	1.970
Rmerge	0.141	0.035	1.272
Rmeas	0.153	0.038	1.382
Rpim	0.059	0.014	0.533
Total number of observations	233223
Number of reflections	35756	379	2570
<I/σ(I)>	9.6	32.5	1.5
Completeness [%]	100.0	97.2	100
Redundancy	6.5	6.8	6.7
CC(1/2)	0.996	0.998	0.596

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, 7 mM NADH, 7 mM DTT