5NE9

Crystal structure of H60A H307A mutant of Thermotoga maritima TmPEP1050 aminopeptidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	P 1 21 1
Unit cell lengths	43.240, 137.790, 61.110
Unit cell angles	90.00, 110.69, 90.00

Refinement procedure

Resolution	43.995 - 2.374
R-factor	0.2086
Rwork	0.206
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p6y
RMSD bond length	0.005
RMSD bond angle	0.738
Data reduction software	XDS (20160617)
Data scaling software	XSCALE (20160617)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.995	43.995	2.440
High resolution limit [Å]	2.370	10.620	2.370
Rmerge	0.135	0.083	0.545
Rmeas	0.146	0.091	0.593
Number of reflections	26900	310	1923
<I/σ(I)>	8.75	15.55	2.41
Completeness [%]	99.4	97.5	96
Redundancy	6.815	6.929	6.387
CC(1/2)	0.992	0.985	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	293	TmPep1050 H60A H307A (320 uM in 50 mM MOPS 0.5 M ammonium sulfate pH 7.2) was crystallised in 0.1M sodium citrate 20% PEG3350 pH 5.2