9QME

McCP in complex with photocaged nitric oxide, 20 ms, 12.9 microjoule, SFX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	300
Detector technology	CCD
Collection date	2022-02-04
Detector	MPCCD
Wavelength(s)	1.25
Spacegroup name	P 21 3
Unit cell lengths	107.766, 107.766, 107.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.907 - 2.250
Rwork	0.190
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.927
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.907	2.290
High resolution limit [Å]	2.250	2.250
Number of reflections	20088	1013
<I/σ(I)>	6.3	0.6
Completeness [%]	100.0	100
Redundancy	430.4
CC(1/2)	0.996	0.358

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.