6HFJ

Human dihydroorotase mutant F1563A co-crystallized with carbamoyl aspartate at pH 7.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	81.932, 158.887, 60.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.923 - 1.200
R-factor	0.129473369082
Rwork	0.128
R-free	0.14784
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c6i
RMSD bond length	0.010
RMSD bond angle	1.154
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.923	1.240
High resolution limit [Å]	1.200	1.200
Rmeas	0.049	0.684
Number of reflections	123335	12074
<I/σ(I)>	18.9	2.3
Completeness [%]	99.4	98.1
Redundancy	6.3	5.9
CC(1/2)	0.999	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	Protein at 2-3 mg/ml in 20 mM Tris pH 8, 0.15 M NaCl, 0.02 mM zinc sulfate, 0.2 mM TCEP with 4 mM carbamoyl asparate. Mother liquor: 2.5-3 M potassium formate, 0.1 M HEPES pH 7.5