7EC9

Structure of the Thermotoga maritima Family 5 endo-glucanase in complex with 1-deoxynojiromycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-02-14
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	61.330, 62.280, 202.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.306 - 1.800
R-factor	0.1417
Rwork	0.141
R-free	0.16810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vjz
RMSD bond length	0.005
RMSD bond angle	0.808
Data reduction software	MOSFLM
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]	42.720	42.720	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.050	0.041	0.181
Rmeas	0.054	0.042	0.213
Rpim	0.018	0.012	0.111
Total number of observations	496396	8619	10697
Number of reflections	69266	694	3019
<I/σ(I)>	24.7	51.8	6.1
Completeness [%]	95.0	99.2	71.5
Redundancy	7.2	12.4	3.5
CC(1/2)	0.999	0.999	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM sodium citrate tribasic dihydrate (pH 5.8-6.2), 8-14% (v/v) isopropanol, 8-16% (w/v) PEG 4000