3QAE

3-hydroxy-3-methylglutaryl-coenzyme A reductase of Streptococcus pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-14
Detector	OXFORD ONYX CCD
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	73.483, 90.367, 160.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.720 - 2.300
R-factor	0.20892
Rwork	0.207
R-free	0.24108
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qax
RMSD bond length	0.008
RMSD bond angle	1.032
Data reduction software	CrysalisPro
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.720	24.720	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.115	0.049	0.291
Number of reflections	24163
<I/σ(I)>	8.8	20.1	3.4
Completeness [%]	99.9	97.5	100
Redundancy	3.7	5.6	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	2.0M Ammonium Sulfate, 6% PEG 400, 0.1M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K