4JBC

Crystal Structure of the computationally designed serine hydrolase 3mmj_2, Northeast Structural Genomics Consortium (NESG) Target OR318

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-14
Detector	MAR CCD 165 mm
Wavelength(s)	0.97908
Spacegroup name	P 21 21 2
Unit cell lengths	82.243, 194.552, 46.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.732 - 2.005
R-factor	0.204
Rwork	0.202
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u26
RMSD bond length	0.008
RMSD bond angle	1.174
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (dev_1269)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.000
Rmerge	0.090
Number of reflections	43119
<I/σ(I)>	16.9
Completeness [%]	85.4
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10	273	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: Ammonium phosphate-monobasic 0.1M, CAPS 0.1M, PEG 2000 12% (w/v), VAPOR DIFFUSION, HANGING DROP, temperature 273K