7ULH

Crystal Structure of a Short chain dehydrogenase from Mycobacterium avium 104

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9774
Spacegroup name	H 3 2
Unit cell lengths	241.810, 241.810, 241.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.370 - 2.600
R-factor	0.159
Rwork	0.158
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qlj as per Morda
RMSD bond length	0.004
RMSD bond angle	0.625
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.142	0.027	0.587
Rmeas	0.156	0.030	0.646
Number of reflections	83023	988	6082
<I/σ(I)>	12.22	41.08	3.01
Completeness [%]	99.9	98	100
Redundancy	5.653	5.328	5.698
CC(1/2)	0.993	0.999	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	Molecular dimensions / Calibre PACT screen, condition F1: 200mM sodium fluoride, 20% (w/V) PEG 3350: MyavA.01582.a.A1.PW29034 at 10mg/ml: tray: 217324 F1: cryo: 25% EG: puck: doh7-8.