1MCZ

BENZOYLFORMATE DECARBOXYLASE FROM PSEUDOMONAS PUTIDA COMPLEXED WITH AN INHIBITOR, R-MANDELATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	134.800, 209.600, 163.400
Unit cell angles	90.00, 97.10, 90.00

Refinement procedure

Resolution	30.000 - 2.800
Rwork	0.200
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bfd
RMSD bond length	0.007
RMSD bond angle	1.370 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.073	0.187 *
Total number of observations	561773 *
Number of reflections	206940 *
<I/σ(I)>	9.1
Completeness [%]	94.0 *	76 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7 *	20 *	CRYSTALS WERE GROWN AT ROOM TEMPERATURE BY HANGING-DROP VAPOR DIFFUSION AGAINST A WELL SOLUTION OF 20-22% PEG MME 2000, 100 mM Na citrate, pH 5.2-5.6, 0.15-0.2 M (NH4)2SO4 and 10 mM R-mandelate. DROPS CONTAINED EQUAL VOLUMES (2-4 MICROL) OF WELL SOLUTION AND PURIFIED BENZOYLFORMATE DECARBOXYLASE [20-50 MG/ML IN 0.1 MM MGCL2, 0.2 MM TDP, 15 MM NAHEPES (PH 7.0)]., pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20-50 (mg/ml)
2	1	drop	HEPES	15 (mM)	pH7.0
3	1	drop	ThDP	0.2 (mM)
4	1	drop		0.1 (mM)
5	1	reservoir	PEG2000MME	20-22 (%)
6	1	reservoir	sodium citrate	100 (mM)	pH5.2-5.6
7	1	reservoir	ammonium sulfate	0.15-0.2 (M)
8	1	reservoir	(R)-mandelate	10 (mM)