4Y7D

Alpha/beta hydrolase fold protein from Nakamurella multipartita

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	67.404, 75.394, 126.536
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.100 - 1.680
R-factor	0.1549
Rwork	0.153
R-free	0.18700
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.619
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.100	50.000	1.710
High resolution limit [Å]	1.680	4.560	1.680
Rmerge	0.083	0.059	0.636
Rmeas	0.091	0.065	0.748
Rpim	0.037	0.026	0.386
Total number of observations	417774
Number of reflections	73782
<I/σ(I)>	14.3		1.9
Completeness [%]	99.5	98.8	95.4
Redundancy	5.7	5.9	3.4
CC(1/2)		0.996	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.1 M Bis-Tris Porpane -NaOH buffer, 1.2 M DL-malic acid