9HO7

DtpB in complex with photocaged nitric oxide, 10 ms, 30 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]	291
Detector technology	CCD
Collection date	2023-11-11
Detector	RAYONIX MX300-HS
Wavelength(s)	1.127
Spacegroup name	P 21 21 21
Unit cell lengths	87.168, 123.062, 195.276
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	104.110 - 1.690
R-factor	0.18692
Rwork	0.190
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.004
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.110	1.720
High resolution limit [Å]	1.690	1.690
Number of reflections	234283	11573
<I/σ(I)>	15.04	1
Completeness [%]	100.0	100
Redundancy	95
CC(1/2)	0.988	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		291	50 mM HEPES pH 7.5, 150 mM Magnesium chloride, 20% (w/v) PEG4000