9EBK

Piperazate synthase (PipS) in complex with haem

Experimental procedure

Experimental method	LAUE
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97949
Spacegroup name	P 61 2 2
Unit cell lengths	66.510, 66.510, 478.694
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	79.780 - 2.080
R-factor	0.190428077865
Rwork	0.188
R-free	0.22774
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.172
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.780	2.140
High resolution limit [Å]	2.080	2.080
Rpim	0.044	0.476
Number of reflections	39715	2987
<I/σ(I)>	15.3
Completeness [%]	100.0
Redundancy	33.7
CC(1/2)	0.999	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.76 M sodium citrate tribasic dihydrate, 0.1 M sodium cacodylate, pH 6.5