4LCR

The crystal structure of di-Zn dihydropyrimidinase in complex with NCBA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4r
Spacegroup name	I 41 2 2
Unit cell lengths	161.204, 161.204, 93.803
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.17394
Rwork	0.172
R-free	0.20293
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.867
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	81631
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	lithium sulfate monohydrate (100mM), PEG4000 (12%, w/v), tris-sodium citrate dihydrate (100mM, pH 6.5), VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	lithium sulfate monohydrate (100mM), PEG4000 (12%, w/v), tris-sodium citrate dihydrate (100mM, pH 6.5), VAPOR DIFFUSION, HANGING DROP, temperature 291K