5NE7

Crystal structure of H60A 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	C 2 2 21
Unit cell lengths	42.630, 114.220, 267.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.460 - 1.840
R-factor	0.1684
Rwork	0.167
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p6y
RMSD bond length	0.004
RMSD bond angle	0.672
Data reduction software	XDS (20160617)
Data scaling software	XSCALE (20160617)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.460	43.460	1.890
High resolution limit [Å]	1.840	8.220	1.840
Rmerge	0.087	0.034	0.606
Rmeas	0.091	0.035	0.637
Number of reflections	57222	738	3818
<I/σ(I)>	16.52	43.8	2.63
Completeness [%]	99.4	98.8	91.7
Redundancy	12.015	12.347	9.848
CC(1/2)	0.999	0.999	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	292	TmPep1050 H60A (230 uM in 50 mM MOPS 0.5 M ammonium sulfate 1 mM cobalt chloride pH7.2) crystallised in 0.1 M sodium citrate 5 % PEG3350 pH 4.5