9Q86

McCP in complex with photocaged nitric oxide, 1.44 s, 9.5 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	2021-09-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 21 3
Unit cell lengths	107.183, 107.183, 107.183
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.905 - 2.000
Rwork	0.162
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.494
Data reduction software	DIALS (3)
Data scaling software	xia2
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.910	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	28000	1378
<I/σ(I)>	5.8	0.7
Completeness [%]	100.0	100
Redundancy	63	48.8
CC(1/2)	0.992	0.366

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.