4XIJ

Crystal Structure of a Shikimate 5-dehydrogenase from Mycobacterium fortuitum Determined by Iodide SAD Phasing

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-02
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 65
Unit cell lengths	93.860, 93.860, 53.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.643 - 1.450
R-factor	0.1393
Rwork	0.137
R-free	0.17680
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	1.589
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	6.480	1.490
High resolution limit [Å]	1.450	4.590	1.450
Rmerge	0.038	0.022	0.457
Rmeas	0.040	0.022	0.548
Total number of observations	436211
Number of reflections	46557	1002	2974
<I/σ(I)>	34.12	135.82	2.16
Completeness [%]	98.3	100	85.4
Redundancy	9.4		2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	at 47.4mg/ml, mixed 1:1 with MCSG1(e1): 0.1M HEPES: NaOH, pH=7.5, 2M Ammonium Sulfate