4YRB

mouse TDH mutant R180K with NAD+ bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97911
Spacegroup name	P 2 21 21
Unit cell lengths	74.240, 154.050, 199.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.120 - 3.250
R-factor	0.2305
Rwork	0.228
R-free	0.28510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yr9
RMSD bond length	0.006
RMSD bond angle	1.060
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	121.859	47.119	3.430
High resolution limit [Å]	3.250	10.280	3.250
Rmerge		0.044	0.566
Rmeas	0.153
Rpim	0.073	0.024	0.325
Total number of observations	144642	5547	17102
Number of reflections	35778
<I/σ(I)>	8.6	22.6	2.4
Completeness [%]	97.4	97.9	94.3
Redundancy	4	4.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	283	0.2 M Trimethylamine N-oxide dihydrate, 0.1 M Tris, 20%(w/v) Polyethylene glycol monomethyl ether 2000