7BRF

Structure of NADH complex of Thermotoga maritima alpha-glucuronidase at 2.15 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	2014-02-20
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	73.330, 81.060, 88.760
Unit cell angles	90.00, 103.02, 90.00

Refinement procedure

Resolution	36.833 - 2.150
R-factor	0.1799
Rwork	0.178
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vjt
RMSD bond length	0.002
RMSD bond angle	0.528
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.9)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.833	36.830	2.220
High resolution limit [Å]	2.150	8.860	2.150
Rmerge	0.176	0.049	0.990
Rmeas	0.191	0.053	1.079
Rpim	0.073	0.021	0.424
Number of reflections	27625	413	2388
<I/σ(I)>	8.1	24.6	1.9
Completeness [%]	100.0	98.7	100
Redundancy	6.7	6.5	6.4
CC(1/2)	0.993	0.998	0.594

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	300	12-18% PEG 3350, 0.2 M trilithium citrate, 0.1 M imidazole pH 5.8, 2-propanol