5JWC

Structure of NDH2 from plasmodium falciparum in complex with RYL-552

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	I 41
Unit cell lengths	192.603, 192.603, 92.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.453 - 2.051
R-factor	0.1888
Rwork	0.187
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g6g
RMSD bond length	0.009
RMSD bond angle	1.271
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.083	0.047	0.739
Total number of observations	558294
Number of reflections	105189
<I/σ(I)>	12.4
Completeness [%]	99.9	98.7	100
Redundancy	5.3	5	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	protein (10mg/ml) reservoir solution (2.7M sodium acetate trihydrate, pH screen kit from Hampoton Research at 4.8 or 10.0 )