6QF3

X-Ray structure of Thermolysin soaked with sodium aspartate on a silicon chip

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	93.154, 93.154, 129.294
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.577 - 1.521
R-factor	0.1236
Rwork	0.123
R-free	0.14950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2tlx
RMSD bond length	0.010
RMSD bond angle	1.162
Data reduction software	XDS
Data scaling software	Aimless (0.5.8)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1-2155_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.580	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.119	0.915
Rmeas	0.121	0.932
Rpim	0.022	0.170
Number of reflections	51432	2484
<I/σ(I)>	21.6	4.7
Completeness [%]	100.0	99.6
Redundancy	29.1	29.2
CC(1/2)	0.999	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	0.1M MES-NaOH pH 6.5, 10mM calcium chloride, 25% PEG 2000