4D7Z

E. coli L-aspartate-alpha-decarboxylase mutant N72Q to a resolution of 1.9 Angstroms

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-02
Detector	RIGAKU IMAGE PLATE
Spacegroup name	I 4 2 2
Unit cell lengths	71.350, 71.350, 112.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.220 - 1.900
R-factor	0.18894
Rwork	0.186
R-free	0.24418
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aw8
RMSD bond length	0.016
RMSD bond angle	1.737
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.260	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.140	0.640
Number of reflections	11805
<I/σ(I)>	9.9	2.6
Completeness [%]	99.9	100
Redundancy	6.4	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8		ADC.PANZ COMPLEX WAS PREPARED IN A 10: 11 RATIO AT A FINAL CONCENTRATION OF 5.7 MG/ML WITH A 2-FOLD MOLAR EXCESS (RELATIVE TO PANZ) OF ACETYLCOA IN 0.05 M TRIS-HCL PH 7.69, 0.1 M NACL, 0.1 MM DTT. THIS WAS MIXED IN A 1:1 RATIO WITH RESERVOIR SOLUTION (0.2 M POTASSIUM THIOCYANATE, 0.1 M BIS- TRIS PROPANE PH 6.8, 20 % W/V PEG 3350) AND CRYSTALLIZED BY HANGING DROP VAOUR DIFFUSION (4 UL DROPLET OVER A 1 ML RESERVOIR).