1G27

CRYSTAL STRUCTURE OF E.COLI POLYPEPTIDE DEFORMYLASE COMPLEXED WITH THE INHIBITOR BB-3497

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	1999-04-20
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	143.140, 64.470, 85.290
Unit cell angles	90.00, 123.11, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.21
Rwork	0.210
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.043
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	TNT (5E)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.040	0.240
Number of reflections	36273	2368 *
<I/σ(I)>	16.2
Completeness [%]	94.7	92.7
Redundancy	1.95	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	290	10mg/ml PDF, 20mM BB-3497, 25% PEG 4000, 0.1M sodium citrate, 0.2M ammonium acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP at 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	inhibitor	20 (mM)
3	1	drop	HEPES	50 (mM)
4	1	reservoir	PEG4000	25-32 (%)
5	1	reservoir	sodium citrate	0.1 (M)
6	1	reservoir	ammonium sulfate	0.2 (M)