7CL4

The crystal structure of KanJ in complex with N-oxalylglycine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2019-05-26
Detector	ADSC QUANTUM 270
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	50.472, 185.663, 109.638
Unit cell angles	90.00, 93.93, 90.00

Refinement procedure

Resolution	47.170 - 2.250
R-factor	0.1871
Rwork	0.186
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cl2
RMSD bond length	0.008
RMSD bond angle	1.450
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.055	0.556
Rmeas	0.076	0.764
Rpim	0.052	0.522
Number of reflections	94843	4769
<I/σ(I)>	13	2.1
Completeness [%]	99.7	100
Redundancy	3.4	3.5
CC(1/2)	0.998	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	PEG 4000, Lithium sulfate, Tris