6G0Y

X-ray structure of M-21 protein complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 2
Unit cell lengths	96.555, 116.524, 72.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.350 - 2.420
R-factor	0.22282
Rwork	0.220
R-free	0.28035
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.729
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.350	2.480
High resolution limit [Å]	2.420	2.420
Rmerge	0.150	0.950
Rmeas	0.160	1.000
Rpim	0.060	0.390
Number of reflections	32012	2309
<I/σ(I)>	9.5	2.2
Completeness [%]	100.0	98.6
Redundancy	12.6	13
CC(1/2)	0.900	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	The crystallisation plate was incluabed in 20 degree celcius for crystal growth. The reservoir had 500 micro litre of 20% PEG-MME 2000, 0.1M TRis (pH 8.5), 0.2M trimethylamine N-oxide. The 2microlitre protein-peptide sample was mixed with 1ul of reservoir solution and placed in the cover slip for hanging drop set up