7JQA

EQADH-NADH-4-BROMOBENZYL ALCOHOL, P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-04-23
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	50.050, 180.140, 86.660
Unit cell angles	90.00, 105.96, 90.00

Refinement procedure

Resolution	19.910 - 1.530
R-factor	0.1488
Rwork	0.148
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vl0
RMSD bond length	0.014
RMSD bond angle	1.895
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.910	19.900	1.580
High resolution limit [Å]	1.530	3.290	1.530
Rmerge	0.063	0.042	0.322
Rmeas	0.068	0.046	0.407
Total number of observations		178827	29531
Number of reflections	170706	21886	13055
<I/σ(I)>	15.4	36.4	2.7
Completeness [%]	77.2	98.2	59.2
Redundancy	5.31	7.95	2.26

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	278	50 MM AMMONIUM-N-[TRIS(HYDROXYMETHYL) - METHYL]-2-AMINOETHANE SULFONATE, PH 6.7 (AT 25 C), 0.25 MM EDTA, 10 MG/ML PROTEIN, 1 MM NAD+, 10 MM 4-bromobenzyl alcohol, 12 TO 25 % 2-METHYL-2,4-PENTANEDIOL