4GF1

Crystal Structure of Certhrax

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	61.725, 95.966, 190.839
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.250
R-factor	0.222
Rwork	0.221
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fk7
RMSD bond length	0.013
RMSD bond angle	1.270
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0027)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.420	47.983	2.370
High resolution limit [Å]	2.206	7.120	2.250
Rmerge		0.043	0.924
Total number of observations		11636	59476
Number of reflections	53961
<I/σ(I)>	12.8	11.1	0.8
Completeness [%]	98.9	97.6	98.3
Redundancy	7.3	6.3	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	291	5 micromoles of suramin and 1:100 mol/mol of elastase were added to protein stock solution. Crystallization condition: 2.4M sodium malonate, 0.01M HEPES, pH 7.2, vapor diffusion, temperature 291K