6GMG

Structure of a glutamine donor mimicking inhibitory peptide shaped by the catalytic cleft of microbial transglutaminase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-14
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	60.525, 85.492, 78.793
Unit cell angles	90.00, 111.62, 90.00

Refinement procedure

Resolution	47.001 - 2.250
R-factor	0.2248
Rwork	0.222
R-free	0.27790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iu4
Data reduction software	XDS (BUILT=20180126)
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.7.18)
Refinement software	PHENIX (dev_3112)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.000	47.000	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.196	0.074	0.902
Rmeas	0.212	0.079	0.975
Rpim	0.080	0.029	0.366
Total number of observations	241385	4188	21747
Number of reflections	35089	580	3196
<I/σ(I)>	8.1	20.5	2.2
Completeness [%]	98.9	99.3	98.2
Redundancy	6.9	7.2	6.8
CC(1/2)	0.992	0.997	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292.15	38% v/v PEG400, 70 mM di-Sodium hydrogen phosphate, 100 mM Sodium phosphate citrate, pH 4.4