5BWD

Benzylsuccinate alpha-gamma bound to fumarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00000
Spacegroup name	P 43 21 2
Unit cell lengths	154.862, 154.862, 82.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.628 - 2.000
R-factor	0.1965
Rwork	0.195
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pkc
RMSD bond length	0.003
RMSD bond angle	0.705
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_1951)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge		0.900
Number of reflections	65770
<I/σ(I)>	11.8	1.4
Completeness [%]	97.0	80.4
Redundancy	5.6	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	1:1 15 mg/mL BSS-alpha-gamma (in 20 mM HEPES, pH 7.6, 100 mM sodium chloride, 5 mM fumarate) to well solution (20% w/v PEG400, 50 mM Bis-Tris, pH 6.5, 25 mM Tris, pH 8.0) in temperature-controlled anaerobic chamber, crystals formed in several days