7KSC

Crystal structure of Pun g 1.0101

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-12
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	29.522, 89.424, 58.940
Unit cell angles	90.00, 102.79, 90.00

Refinement procedure

Resolution	35.320 - 2.400
R-factor	0.2064
Rwork	0.204
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tvi
RMSD bond length	0.010
RMSD bond angle	1.483
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Rmeas	0.220	0.511
Rpim	0.124	0.316
Number of reflections	10593	548
<I/σ(I)>	6.6	2.3
Completeness [%]	90.6	90.4
Redundancy	2.8	2
CC(1/2)		0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	298	0.1 M sodium acetate, pH 4.6 and 2.0 M ammonium sulfate