9HTC

McCP in complex with photocaged nitric oxide, 1.44 s, 1600 microjoule, SSX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	293
Detector technology	PIXEL
Collection date	2019-12-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.969
Spacegroup name	P 21 3
Unit cell lengths	107.441, 107.441, 107.441
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.090 - 1.800
Rwork	0.161
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.514
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.090	1.830
High resolution limit [Å]	1.800	1.800
Number of reflections	38525	1922
<I/σ(I)>	10.2	0.7
Completeness [%]	100.0	100
Redundancy	159.8	127.2
CC(1/2)	0.986	0.291

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		291	Final concentrations: 20 mg/mL protein, 50 mM HEPES pH 7.5, 34 % (v/v) polyethylene glycol 550, 500 mM MES pH 6.5, 5 mM ZnSO4.