6LDT

K245A mutant of L-tyrosine decarboxylase from Methanocaldococcus jannaschii complexed with a post-decarboxylation quinonoid-like intermediate formed with L-tyrosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-03-14
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	98.370, 98.370, 121.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.250 - 1.930
R-factor	0.1898
Rwork	0.188
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ldr
RMSD bond length	0.006
RMSD bond angle	0.764
Data reduction software	iMOSFLM (v7.1)
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.250	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.129	1.142
Rmeas	0.134	1.193
Rpim	0.037	0.342
Number of reflections	45548	2993
<I/σ(I)>	14.1	2.3
Completeness [%]	100.0	99.8
Redundancy	13	11.8
CC(1/2)	0.998	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	293	0.1M sodium citrate pH 5.4, 0.2M sodium potassium tartarate, 2.0M ammonium sulphate