4JCA

Crystal Structure of the apo form of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1. Northeast Structural Genomics Consortium (NESG) Target OR273

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-02
Detector	ADSC QUANTUM 4r
Wavelength(s)	0.979
Spacegroup name	I 1 2 1
Unit cell lengths	37.870, 66.490, 65.690
Unit cell angles	90.00, 102.50, 90.00

Refinement procedure

Resolution	29.396 - 2.411
R-factor	0.181
Rwork	0.178
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4etj
RMSD bond length	0.007
RMSD bond angle	1.133
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (dev_1316)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.400
Rmerge	0.060
Number of reflections	11749
<I/σ(I)>	22.8
Completeness [%]	97.9
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil	4.2	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5). Reservoir solution: RbCl 0.1M, Sodium Citrate 0.1M, PEG 1000 40%, microbatch under oil, temperature 277K