9I4S

DtpB in complex with photocaged nitric oxide, 1.24 s, 64.4 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	2023-02-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	87.184, 123.175, 195.465
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.750 - 2.400
Rwork	0.188
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yrj
RMSD bond length	0.003
RMSD bond angle	1.217
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]	79.750	2.440
High resolution limit [Å]	2.400	2.400
Number of reflections	83011	4198
<I/σ(I)>	6.4
Completeness [%]	100.0
Redundancy	39.3
CC(1/2)	0.976	0.346

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		291	6-10 mg/ml of protein in 50 mm sodium acetate, 150 mm NaCl pH 5 mixed with 150 mM MgCl2, 150 mm HEPES, 20 % PEG 4000, pH 7.5.