4NMJ

Thermostable aldehyde dehydrogenase from Pyrobaculum sp. complexed with NADP+ at 2 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-07
Detector	RAYONIX MX225HE
Wavelength(s)	0.80000
Spacegroup name	P 2 21 21
Unit cell lengths	164.479, 184.394, 207.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.090 - 2.002
R-factor	0.2022
Rwork	0.201
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h73
RMSD bond length	0.007
RMSD bond angle	1.074
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.090	28.090	2.057
High resolution limit [Å]	2.002	23.782	2.002
Rmerge	0.121
Number of reflections	418361
<I/σ(I)>	21.7
Completeness [%]	99.3	84.03	98.09

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	GEL-TUBE COUNTER-DIFFUSION	7.5	291	50 mM HEPES, pH 7.5, 50 mM sodium chloride, 100 mM imidazole, pH 6.5, 1.6 M sodium acetate trihydrate, GEL-TUBE COUNTER-DIFFUSION, temperature 291K