7VJ4

class II photolyase MmCPDII oxidized to semiquinone TR-SFX studies (1 ms time-point)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	293
Detector technology	CCD
Collection date	2017-11-30
Detector	MPCCD
Wavelength(s)	1.7712
Spacegroup name	P 43 21 2
Unit cell lengths	70.820, 70.820, 247.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.600 - 3.000
R-factor	0.2512
Rwork	0.250
R-free	0.27440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6LM4
RMSD bond length	0.003
RMSD bond angle	0.565
Data reduction software	CrystFEL (0.6.3)
Data scaling software	CrystFEL (0.6.3)
Phasing software	REFMAC (5.8.0253)
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.080	2.220
High resolution limit [Å]	2.200	2.200
Number of reflections	33144	1610
<I/σ(I)>	4.77	0.15
Completeness [%]	100.0	100
Redundancy	304.8	38.8
CC(1/2)	0.988	0.190

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		278	0.5-0.65 M Li2SO4 10-15% (W/V) PEG8000