3S3J

Transglutaminase 2 in complex with a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-15
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 41 21 2
Unit cell lengths	72.470, 72.470, 316.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.898 - 2.250
R-factor	0.2179
Rwork	0.214
R-free	0.28080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q3z
RMSD bond length	0.008
RMSD bond angle	1.084
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.300
High resolution limit [Å]	2.250	2.250
Number of reflections	38467
<I/σ(I)>	12.1	2.4
Completeness [%]	100.0	100
Redundancy	4.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	3.0 M Ammonium sulfate, 0.1 M HEPES, VAPOR DIFFUSION, SITTING DROP, temperature 289K, pH 7.0